Molecule SMILES: CC(C)CC1C2CC1O2
Rotational constants A, B, C (GHz): 3.80607, 0.87106, 0.81958
Dipole moment mu (Debye): 2.0179
Isotropic polarizability alpha (Bohr^3): 85.89
HOMO energy (Hartree): -0.2326
LUMO energy (Hartree): 0.076
HOMO-LUMO gap (Hartree): 0.3086
Electronic spatial extent r2 (Bohr^2): 1522.6261
Zero-point vibrational energy (Hartree): 0.204792
Internal energy at 0 K (Hartree): -388.224342
Internal energy at 298.15 K (Hartree): -388.215037
Enthalpy at 298.15 K (Hartree): -388.214093
Free energy at 298.15 K (Hartree): -388.258974
Heat capacity at 298.15 K (cal/mol K): 35.687
Atomization energy at 0 K (kcal/mol): -2122.087973385
Atomization energy at 298.15 K (kcal/mol): -2136.6907353241
Atomization enthalpy at 298.15 K (kcal/mol): -2149.731627362
Atomization free energy at 298.15 K (kcal/mol): -1967.8230433521