Molecule SMILES: CC1CC(C)(O)C2CC12
Rotational constants A, B, C (GHz): 2.56073, 1.36265, 1.18564
Dipole moment mu (Debye): 1.4367
Isotropic polarizability alpha (Bohr^3): 84.61
HOMO energy (Hartree): -0.2526
LUMO energy (Hartree): 0.0749
HOMO-LUMO gap (Hartree): 0.3276
Electronic spatial extent r2 (Bohr^2): 1197.2366
Zero-point vibrational energy (Hartree): 0.205641
Internal energy at 0 K (Hartree): -388.301346
Internal energy at 298.15 K (Hartree): -388.292126
Enthalpy at 298.15 K (Hartree): -388.291181
Free energy at 298.15 K (Hartree): -388.334419
Heat capacity at 298.15 K (cal/mol K): 37.038
Atomization energy at 0 K (kcal/mol): -2170.4086764211
Atomization energy at 298.15 K (kcal/mol): -2185.0647766251
Atomization enthalpy at 298.15 K (kcal/mol): -2198.105041154
Atomization free energy at 298.15 K (kcal/mol): -2015.1654598571