Molecule SMILES: CC1CC(C)C(=O)C1O
Rotational constants A, B, C (GHz): 2.40577, 1.41606, 1.02018
Dipole moment mu (Debye): 1.9076
Isotropic polarizability alpha (Bohr^3): 78.48
HOMO energy (Hartree): -0.2367
LUMO energy (Hartree): -0.0267
HOMO-LUMO gap (Hartree): 0.21
Electronic spatial extent r2 (Bohr^2): 1239.3744
Zero-point vibrational energy (Hartree): 0.181566
Internal energy at 0 K (Hartree): -424.265769
Internal energy at 298.15 K (Hartree): -424.256121
Enthalpy at 298.15 K (Hartree): -424.255176
Free energy at 298.15 K (Hartree): -424.300522
Heat capacity at 298.15 K (cal/mol K): 35.99
Atomization energy at 0 K (kcal/mol): -2011.750555879
Atomization energy at 298.15 K (kcal/mol): -2024.3603492341
Atomization enthalpy at 298.15 K (kcal/mol): -2036.214621753
Atomization free energy at 298.15 K (kcal/mol): -1870.6764925351