Molecule SMILES: CC1C2C3CN3C2C1=O
Rotational constants A, B, C (GHz): 2.48338, 1.7722, 1.43109
Dipole moment mu (Debye): 3.1704
Isotropic polarizability alpha (Bohr^3): 74.68
HOMO energy (Hartree): -0.2322
LUMO energy (Hartree): -0.0349
HOMO-LUMO gap (Hartree): 0.1972
Electronic spatial extent r2 (Bohr^2): 980.7172
Zero-point vibrational energy (Hartree): 0.147564
Internal energy at 0 K (Hartree): -401.889342
Internal energy at 298.15 K (Hartree): -401.881598
Enthalpy at 298.15 K (Hartree): -401.880654
Free energy at 298.15 K (Hartree): -401.921435
Heat capacity at 298.15 K (cal/mol K): 30.119
Atomization energy at 0 K (kcal/mol): -1763.953526869
Atomization energy at 298.15 K (kcal/mol): -1775.0924391281
Atomization enthalpy at 298.15 K (kcal/mol): -1785.168351141
Atomization free energy at 298.15 K (kcal/mol): -1641.214648996