Molecule SMILES: C[NH2+]C(CC([O-])=O)C#C
Rotational constants A, B, C (GHz): 2.55661, 1.05678, 0.77738
Dipole moment mu (Debye): 6.0206
Isotropic polarizability alpha (Bohr^3): 75.34
HOMO energy (Hartree): -0.2515
LUMO energy (Hartree): 0.0135
HOMO-LUMO gap (Hartree): 0.265
Electronic spatial extent r2 (Bohr^2): 1423.7355
Zero-point vibrational energy (Hartree): 0.14625
Internal energy at 0 K (Hartree): -439.080809
Internal energy at 298.15 K (Hartree): -439.071178
Enthalpy at 298.15 K (Hartree): -439.070234
Free energy at 298.15 K (Hartree): -439.115746
Heat capacity at 298.15 K (cal/mol K): 34.73
Atomization energy at 0 K (kcal/mol): -1747.424939809
Atomization energy at 298.15 K (kcal/mol): -1757.379115076
Atomization enthalpy at 298.15 K (kcal/mol): -1767.4550270891
Atomization free energy at 298.15 K (kcal/mol): -1626.2146738601