Molecule SMILES: CC12CC(C)(O1)C2C#N
Rotational constants A, B, C (GHz): 2.05963, 1.83991, 1.1682
Dipole moment mu (Debye): 4.7904
Isotropic polarizability alpha (Bohr^3): 77.46
HOMO energy (Hartree): -0.2551
LUMO energy (Hartree): 0.0202
HOMO-LUMO gap (Hartree): 0.2752
Electronic spatial extent r2 (Bohr^2): 1098.7472
Zero-point vibrational energy (Hartree): 0.145521
Internal energy at 0 K (Hartree): -401.915965
Internal energy at 298.15 K (Hartree): -401.907144
Enthalpy at 298.15 K (Hartree): -401.9062
Free energy at 298.15 K (Hartree): -401.949045
Heat capacity at 298.15 K (cal/mol K): 33.34
Atomization energy at 0 K (kcal/mol): -1780.6596989761
Atomization energy at 298.15 K (kcal/mol): -1791.1227840421
Atomization enthalpy at 298.15 K (kcal/mol): -1801.198696055
Atomization free energy at 298.15 K (kcal/mol): -1658.5401724861