Molecule SMILES: C[NH2+]CC(C#C)C([O-])=O
Rotational constants A, B, C (GHz): 2.27671, 1.16398, 0.80701
Dipole moment mu (Debye): 6.2162
Isotropic polarizability alpha (Bohr^3): 75.12
HOMO energy (Hartree): -0.2529
LUMO energy (Hartree): 0.0215
HOMO-LUMO gap (Hartree): 0.2743
Electronic spatial extent r2 (Bohr^2): 1403.38
Zero-point vibrational energy (Hartree): 0.14608
Internal energy at 0 K (Hartree): -439.076384
Internal energy at 298.15 K (Hartree): -439.066702
Enthalpy at 298.15 K (Hartree): -439.065758
Free energy at 298.15 K (Hartree): -439.111416
Heat capacity at 298.15 K (cal/mol K): 34.754
Atomization energy at 0 K (kcal/mol): -1744.6482124841
Atomization energy at 298.15 K (kcal/mol): -1754.5703847921
Atomization enthalpy at 298.15 K (kcal/mol): -1764.6462968051
Atomization free energy at 298.15 K (kcal/mol): -1623.4975598901