Molecule SMILES: CC12CC(O)C3C1CN23
Rotational constants A, B, C (GHz): 2.98132, 1.62041, 1.27839
Dipole moment mu (Debye): 1.5198
Isotropic polarizability alpha (Bohr^3): 78.62
HOMO energy (Hartree): -0.2239
LUMO energy (Hartree): 0.0697
HOMO-LUMO gap (Hartree): 0.2936
Electronic spatial extent r2 (Bohr^2): 1042.7957
Zero-point vibrational energy (Hartree): 0.172132
Internal energy at 0 K (Hartree): -403.087237
Internal energy at 298.15 K (Hartree): -403.079407
Enthalpy at 298.15 K (Hartree): -403.078463
Free energy at 298.15 K (Hartree): -403.119159
Heat capacity at 298.15 K (cal/mol K): 31.654
Atomization energy at 0 K (kcal/mol): -1887.7918005101
Atomization energy at 298.15 K (kcal/mol): -1900.653852483
Atomization enthalpy at 298.15 K (kcal/mol): -1911.915756506
Atomization free energy at 298.15 K (kcal/mol): -1751.5746568261