Molecule SMILES: CC1CCC1C(O)CO
Rotational constants A, B, C (GHz): 2.8835, 0.98293, 0.82171
Dipole moment mu (Debye): 2.4725
Isotropic polarizability alpha (Bohr^3): 81.56
HOMO energy (Hartree): -0.253
LUMO energy (Hartree): 0.0582
HOMO-LUMO gap (Hartree): 0.3112
Electronic spatial extent r2 (Bohr^2): 1477.0334
Zero-point vibrational energy (Hartree): 0.205196
Internal energy at 0 K (Hartree): -425.412581
Internal energy at 298.15 K (Hartree): -425.402512
Enthalpy at 298.15 K (Hartree): -425.401568
Free energy at 298.15 K (Hartree): -425.447612
Heat capacity at 298.15 K (cal/mol K): 37.94
Atomization energy at 0 K (kcal/mol): -2103.5337872731
Atomization energy at 298.15 K (kcal/mol): -2117.6565048271
Atomization enthalpy at 298.15 K (kcal/mol): -2130.697396865
Atomization free energy at 298.15 K (kcal/mol): -1949.2632096591