Molecule SMILES: CC1(C)CC(C=O)C1O
Rotational constants A, B, C (GHz): 2.52282, 1.32677, 1.22474
Dipole moment mu (Debye): 3.0129
Isotropic polarizability alpha (Bohr^3): 78.69
HOMO energy (Hartree): -0.2483
LUMO energy (Hartree): -0.0376
HOMO-LUMO gap (Hartree): 0.2107
Electronic spatial extent r2 (Bohr^2): 1158.6025
Zero-point vibrational energy (Hartree): 0.180419
Internal energy at 0 K (Hartree): -424.234385
Internal energy at 298.15 K (Hartree): -424.224708
Enthalpy at 298.15 K (Hartree): -424.223764
Free energy at 298.15 K (Hartree): -424.268485
Heat capacity at 298.15 K (cal/mol K): 36.49
Atomization energy at 0 K (kcal/mol): -1992.056813423
Atomization energy at 298.15 K (kcal/mol): -2004.6484090171
Atomization enthalpy at 298.15 K (kcal/mol): -2016.5033090451
Atomization free energy at 298.15 K (kcal/mol): -1850.5729867021