Molecule SMILES: [O-]C(=O)C1C2[NH2+]C1C=C2
Rotational constants A, B, C (GHz): 3.89597, 1.29093, 1.18077
Dipole moment mu (Debye): 5.9719
Isotropic polarizability alpha (Bohr^3): 68.71
HOMO energy (Hartree): -0.2404
LUMO energy (Hartree): -0.0316
HOMO-LUMO gap (Hartree): 0.2088
Electronic spatial extent r2 (Bohr^2): 1042.9196
Zero-point vibrational energy (Hartree): 0.126927
Internal energy at 0 K (Hartree): -437.870956
Internal energy at 298.15 K (Hartree): -437.864194
Enthalpy at 298.15 K (Hartree): -437.86325
Free energy at 298.15 K (Hartree): -437.902322
Heat capacity at 298.15 K (cal/mol K): 26.894
Atomization energy at 0 K (kcal/mol): -1616.082913546
Atomization energy at 298.15 K (kcal/mol): -1626.060306646
Atomization enthalpy at 298.15 K (kcal/mol): -1634.950226649
Atomization free energy at 298.15 K (kcal/mol): -1506.0027747301