Molecule SMILES: CC1C(CC1(C)O)C=O
Rotational constants A, B, C (GHz): 2.69359, 1.05535, 0.93036
Dipole moment mu (Debye): 3.4104
Isotropic polarizability alpha (Bohr^3): 80.35
HOMO energy (Hartree): -0.2441
LUMO energy (Hartree): -0.0204
HOMO-LUMO gap (Hartree): 0.2238
Electronic spatial extent r2 (Bohr^2): 1351.31
Zero-point vibrational energy (Hartree): 0.179397
Internal energy at 0 K (Hartree): -424.235379
Internal energy at 298.15 K (Hartree): -424.225325
Enthalpy at 298.15 K (Hartree): -424.224381
Free energy at 298.15 K (Hartree): -424.27021
Heat capacity at 298.15 K (cal/mol K): 37.441
Atomization energy at 0 K (kcal/mol): -1992.6805573691
Atomization energy at 298.15 K (kcal/mol): -2005.0355820701
Atomization enthalpy at 298.15 K (kcal/mol): -2016.890482098
Atomization free energy at 298.15 K (kcal/mol): -1851.6554397271