Molecule SMILES: CCC12CC1CC(O)C2
Rotational constants A, B, C (GHz): 2.98678, 1.1599, 1.04313
Dipole moment mu (Debye): 1.4134
Isotropic polarizability alpha (Bohr^3): 85.22
HOMO energy (Hartree): -0.2519
LUMO energy (Hartree): 0.0741
HOMO-LUMO gap (Hartree): 0.326
Electronic spatial extent r2 (Bohr^2): 1290.6304
Zero-point vibrational energy (Hartree): 0.206584
Internal energy at 0 K (Hartree): -388.299721
Internal energy at 298.15 K (Hartree): -388.290611
Enthalpy at 298.15 K (Hartree): -388.289667
Free energy at 298.15 K (Hartree): -388.333168
Heat capacity at 298.15 K (cal/mol K): 35.963
Atomization energy at 0 K (kcal/mol): -2169.388974296
Atomization energy at 298.15 K (kcal/mol): -2184.1141004901
Atomization enthalpy at 298.15 K (kcal/mol): -2197.154992528
Atomization free energy at 298.15 K (kcal/mol): -2014.3804460981