Molecule SMILES: CN1C=C2CCN2C1=O
Rotational constants A, B, C (GHz): 3.42288, 1.49018, 1.06125
Dipole moment mu (Debye): 4.0035
Isotropic polarizability alpha (Bohr^3): 77.13
HOMO energy (Hartree): -0.1835
LUMO energy (Hartree): 0.0373
HOMO-LUMO gap (Hartree): 0.2208
Electronic spatial extent r2 (Bohr^2): 1109.7779
Zero-point vibrational energy (Hartree): 0.13759
Internal energy at 0 K (Hartree): -418.028363
Internal energy at 298.15 K (Hartree): -418.020222
Enthalpy at 298.15 K (Hartree): -418.019278
Free energy at 298.15 K (Hartree): -418.061595
Heat capacity at 298.15 K (cal/mol K): 29.572
Atomization energy at 0 K (kcal/mol): -1702.5862842141
Atomization energy at 298.15 K (kcal/mol): -1712.586895147
Atomization enthalpy at 298.15 K (kcal/mol): -1722.069811155
Atomization free energy at 298.15 K (kcal/mol): -1586.9395130591