Molecule SMILES: CC1CC2C(O1)C1CN21
Rotational constants A, B, C (GHz): 3.67853, 1.35442, 1.25528
Dipole moment mu (Debye): 1.0295
Isotropic polarizability alpha (Bohr^3): 77.25
HOMO energy (Hartree): -0.2345
LUMO energy (Hartree): 0.0722
HOMO-LUMO gap (Hartree): 0.3067
Electronic spatial extent r2 (Bohr^2): 1082.3739
Zero-point vibrational energy (Hartree): 0.172866
Internal energy at 0 K (Hartree): -403.106089
Internal energy at 298.15 K (Hartree): -403.098505
Enthalpy at 298.15 K (Hartree): -403.097561
Free energy at 298.15 K (Hartree): -403.138119
Heat capacity at 298.15 K (cal/mol K): 30.387
Atomization energy at 0 K (kcal/mol): -1899.6216001781
Atomization energy at 298.15 K (kcal/mol): -1912.6380193651
Atomization enthalpy at 298.15 K (kcal/mol): -1923.899923388
Atomization free energy at 298.15 K (kcal/mol): -1763.4722274661