Molecule SMILES: [O-]C(=O)C[NH+]=CN1CC1
Rotational constants A, B, C (GHz): 1.80766, 1.21223, 0.76933
Dipole moment mu (Debye): 0.9814
Isotropic polarizability alpha (Bohr^3): 83.07
HOMO energy (Hartree): -0.1423
LUMO energy (Hartree): 0.0166
HOMO-LUMO gap (Hartree): 0.1589
Electronic spatial extent r2 (Bohr^2): 1452.0035
Zero-point vibrational energy (Hartree): 0.130858
Internal energy at 0 K (Hartree): -455.111004
Internal energy at 298.15 K (Hartree): -455.100106
Enthalpy at 298.15 K (Hartree): -455.099161
Free energy at 298.15 K (Hartree): -455.149355
Heat capacity at 298.15 K (cal/mol K): 36.118
Atomization energy at 0 K (kcal/mol): -1617.76840272
Atomization energy at 298.15 K (kcal/mol): -1626.038343831
Atomization enthalpy at 298.15 K (kcal/mol): -1635.52063233
Atomization free energy at 298.15 K (kcal/mol): -1505.0778264641