Molecule SMILES: CC12CC1CC(C)(O)C2
Rotational constants A, B, C (GHz): 2.87178, 1.28415, 1.18439
Dipole moment mu (Debye): 1.3817
Isotropic polarizability alpha (Bohr^3): 85.23
HOMO energy (Hartree): -0.2514
LUMO energy (Hartree): 0.0689
HOMO-LUMO gap (Hartree): 0.3203
Electronic spatial extent r2 (Bohr^2): 1204.8251
Zero-point vibrational energy (Hartree): 0.20543
Internal energy at 0 K (Hartree): -388.305515
Internal energy at 298.15 K (Hartree): -388.296332
Enthalpy at 298.15 K (Hartree): -388.295388
Free energy at 298.15 K (Hartree): -388.338343
Heat capacity at 298.15 K (cal/mol K): 37.236
Atomization energy at 0 K (kcal/mol): -2173.0247614421
Atomization energy at 298.15 K (kcal/mol): -2187.7040794791
Atomization enthalpy at 298.15 K (kcal/mol): -2200.744971517
Atomization free energy at 298.15 K (kcal/mol): -2017.6278051731