Molecule SMILES: CC1CCC(O)(CO)C1
Rotational constants A, B, C (GHz): 3.07659, 0.99277, 0.95702
Dipole moment mu (Debye): 2.5064
Isotropic polarizability alpha (Bohr^3): 81.01
HOMO energy (Hartree): -0.2557
LUMO energy (Hartree): 0.0631
HOMO-LUMO gap (Hartree): 0.3188
Electronic spatial extent r2 (Bohr^2): 1384.7705
Zero-point vibrational energy (Hartree): 0.205507
Internal energy at 0 K (Hartree): -425.445612
Internal energy at 298.15 K (Hartree): -425.435826
Enthalpy at 298.15 K (Hartree): -425.434882
Free energy at 298.15 K (Hartree): -425.480192
Heat capacity at 298.15 K (cal/mol K): 37.869
Atomization energy at 0 K (kcal/mol): -2124.2610370521
Atomization energy at 298.15 K (kcal/mol): -2138.5613396531
Atomization enthalpy at 298.15 K (kcal/mol): -2151.6022316911
Atomization free energy at 298.15 K (kcal/mol): -1969.707452879