Molecule SMILES: [O-]C(=O)C1[NH2+]CC1C#C
Rotational constants A, B, C (GHz): 2.09539, 1.62351, 1.17682
Dipole moment mu (Debye): 5.1244
Isotropic polarizability alpha (Bohr^3): 70.12
HOMO energy (Hartree): -0.2507
LUMO energy (Hartree): 0.0087
HOMO-LUMO gap (Hartree): 0.2594
Electronic spatial extent r2 (Bohr^2): 1079.9427
Zero-point vibrational energy (Hartree): 0.124211
Internal energy at 0 K (Hartree): -437.860992
Internal energy at 298.15 K (Hartree): -437.852566
Enthalpy at 298.15 K (Hartree): -437.851622
Free energy at 298.15 K (Hartree): -437.894725
Heat capacity at 298.15 K (cal/mol K): 30.909
Atomization energy at 0 K (kcal/mol): -1609.8304138701
Atomization energy at 298.15 K (kcal/mol): -1618.763631994
Atomization enthalpy at 298.15 K (kcal/mol): -1627.653551997
Atomization free energy at 298.15 K (kcal/mol): -1501.235588857