Molecule SMILES: CC1C2CC(=O)C=CN12
Rotational constants A, B, C (GHz): 3.15015, 1.34037, 1.1924
Dipole moment mu (Debye): 3.9938
Isotropic polarizability alpha (Bohr^3): 80.5
HOMO energy (Hartree): -0.2263
LUMO energy (Hartree): -0.045
HOMO-LUMO gap (Hartree): 0.1814
Electronic spatial extent r2 (Bohr^2): 1092.7154
Zero-point vibrational energy (Hartree): 0.148684
Internal energy at 0 K (Hartree): -401.958507
Internal energy at 298.15 K (Hartree): -401.950605
Enthalpy at 298.15 K (Hartree): -401.94966
Free energy at 298.15 K (Hartree): -401.991105
Heat capacity at 298.15 K (cal/mol K): 30.45
Atomization energy at 0 K (kcal/mol): -1807.3551868541
Atomization energy at 298.15 K (kcal/mol): -1818.3949526911
Atomization enthalpy at 298.15 K (kcal/mol): -1828.470237195
Atomization free energy at 298.15 K (kcal/mol): -1684.9332010261