Molecule SMILES: CC1(CC2(O)CC2)CO1
Rotational constants A, B, C (GHz): 2.91212, 1.12216, 0.96207
Dipole moment mu (Debye): 2.9396
Isotropic polarizability alpha (Bohr^3): 77.99
HOMO energy (Hartree): -0.2422
LUMO energy (Hartree): 0.0588
HOMO-LUMO gap (Hartree): 0.301
Electronic spatial extent r2 (Bohr^2): 1305.8204
Zero-point vibrational energy (Hartree): 0.179461
Internal energy at 0 K (Hartree): -424.189625
Internal energy at 298.15 K (Hartree): -424.179741
Enthalpy at 298.15 K (Hartree): -424.178797
Free energy at 298.15 K (Hartree): -424.22477
Heat capacity at 298.15 K (cal/mol K): 37.063
Atomization energy at 0 K (kcal/mol): -1963.969510583
Atomization energy at 298.15 K (kcal/mol): -1976.431211814
Atomization enthalpy at 298.15 K (kcal/mol): -1988.286111842
Atomization free energy at 298.15 K (kcal/mol): -1823.141430767