Molecule SMILES: CC1CC1(C)C(O)C=O
Rotational constants A, B, C (GHz): 3.02042, 1.07049, 0.95046
Dipole moment mu (Debye): 2.2463
Isotropic polarizability alpha (Bohr^3): 79.73
HOMO energy (Hartree): -0.2555
LUMO energy (Hartree): -0.0363
HOMO-LUMO gap (Hartree): 0.2192
Electronic spatial extent r2 (Bohr^2): 1331.6445
Zero-point vibrational energy (Hartree): 0.179535
Internal energy at 0 K (Hartree): -424.227602
Internal energy at 298.15 K (Hartree): -424.217441
Enthalpy at 298.15 K (Hartree): -424.216497
Free energy at 298.15 K (Hartree): -424.262757
Heat capacity at 298.15 K (cal/mol K): 37.443
Atomization energy at 0 K (kcal/mol): -1987.8004198761
Atomization energy at 298.15 K (kcal/mol): -2000.0883011141
Atomization enthalpy at 298.15 K (kcal/mol): -2011.943201142
Atomization free energy at 298.15 K (kcal/mol): -1846.9786151501