Molecule SMILES: CC1C2C3N1C3(C)C2=O
Rotational constants A, B, C (GHz): 2.92104, 1.55688, 1.18423
Dipole moment mu (Debye): 2.3161
Isotropic polarizability alpha (Bohr^3): 76.5
HOMO energy (Hartree): -0.2315
LUMO energy (Hartree): -0.0028
HOMO-LUMO gap (Hartree): 0.2287
Electronic spatial extent r2 (Bohr^2): 1081.853
Zero-point vibrational energy (Hartree): 0.146558
Internal energy at 0 K (Hartree): -401.911221
Internal energy at 298.15 K (Hartree): -401.902986
Enthalpy at 298.15 K (Hartree): -401.902042
Free energy at 298.15 K (Hartree): -401.943704
Heat capacity at 298.15 K (cal/mol K): 31.439
Atomization energy at 0 K (kcal/mol): -1777.6827962801
Atomization energy at 298.15 K (kcal/mol): -1788.5136016201
Atomization enthalpy at 298.15 K (kcal/mol): -1798.589513633
Atomization free energy at 298.15 K (kcal/mol): -1655.1886469171