Molecule SMILES: CC1C2C1C1(CN1)C2=O
Rotational constants A, B, C (GHz): 2.78779, 1.37581, 1.04924
Dipole moment mu (Debye): 4.5815
Isotropic polarizability alpha (Bohr^3): 78.64
HOMO energy (Hartree): -0.2312
LUMO energy (Hartree): -0.0144
HOMO-LUMO gap (Hartree): 0.2167
Electronic spatial extent r2 (Bohr^2): 1177.6903
Zero-point vibrational energy (Hartree): 0.147349
Internal energy at 0 K (Hartree): -401.910151
Internal energy at 298.15 K (Hartree): -401.90193
Enthalpy at 298.15 K (Hartree): -401.900985
Free energy at 298.15 K (Hartree): -401.942832
Heat capacity at 298.15 K (cal/mol K): 31.403
Atomization energy at 0 K (kcal/mol): -1777.0113616501
Atomization energy at 298.15 K (kcal/mol): -1787.8509521161
Atomization enthalpy at 298.15 K (kcal/mol): -1797.92623662
Atomization free energy at 298.15 K (kcal/mol): -1654.6414590691