Molecule SMILES: C[NH2+]C(C)(C#C)C([O-])=O
Rotational constants A, B, C (GHz): 1.85475, 1.58076, 1.25633
Dipole moment mu (Debye): 4.8609
Isotropic polarizability alpha (Bohr^3): 73.61
HOMO energy (Hartree): -0.2537
LUMO energy (Hartree): 0.0128
HOMO-LUMO gap (Hartree): 0.2665
Electronic spatial extent r2 (Bohr^2): 1123.6338
Zero-point vibrational energy (Hartree): 0.144941
Internal energy at 0 K (Hartree): -439.076471
Internal energy at 298.15 K (Hartree): -439.066528
Enthalpy at 298.15 K (Hartree): -439.065584
Free energy at 298.15 K (Hartree): -439.111014
Heat capacity at 298.15 K (cal/mol K): 36.385
Atomization energy at 0 K (kcal/mol): -1744.7028057671
Atomization energy at 298.15 K (kcal/mol): -1754.4611982261
Atomization enthalpy at 298.15 K (kcal/mol): -1764.5371102391
Atomization free energy at 298.15 K (kcal/mol): -1623.2453012721