Molecule SMILES: [O-]C(=O)CC1[NH2+]CC=C1
Rotational constants A, B, C (GHz): 3.97045, 1.02208, 0.86946
Dipole moment mu (Debye): 6.4206
Isotropic polarizability alpha (Bohr^3): 73.63
HOMO energy (Hartree): -0.244
LUMO energy (Hartree): -0.0016
HOMO-LUMO gap (Hartree): 0.2423
Electronic spatial extent r2 (Bohr^2): 1302.5748
Zero-point vibrational energy (Hartree): 0.149727
Internal energy at 0 K (Hartree): -439.126116
Internal energy at 298.15 K (Hartree): -439.118079
Enthalpy at 298.15 K (Hartree): -439.117135
Free energy at 298.15 K (Hartree): -439.15946
Heat capacity at 298.15 K (cal/mol K): 30.103
Atomization energy at 0 K (kcal/mol): -1775.8554900721
Atomization energy at 298.15 K (kcal/mol): -1786.809914685
Atomization enthalpy at 298.15 K (kcal/mol): -1796.885826698
Atomization free energy at 298.15 K (kcal/mol): -1653.645602286