Molecule SMILES: CC(O)C(C)C1CC1O
Rotational constants A, B, C (GHz): 2.58079, 1.06828, 0.85516
Dipole moment mu (Debye): 1.4421
Isotropic polarizability alpha (Bohr^3): 81.93
HOMO energy (Hartree): -0.2456
LUMO energy (Hartree): 0.0728
HOMO-LUMO gap (Hartree): 0.3184
Electronic spatial extent r2 (Bohr^2): 1439.4613
Zero-point vibrational energy (Hartree): 0.203012
Internal energy at 0 K (Hartree): -425.408344
Internal energy at 298.15 K (Hartree): -425.397492
Enthalpy at 298.15 K (Hartree): -425.396547
Free energy at 298.15 K (Hartree): -425.444315
Heat capacity at 298.15 K (cal/mol K): 40.357
Atomization energy at 0 K (kcal/mol): -2100.8750316401
Atomization energy at 298.15 K (kcal/mol): -2114.5064096471
Atomization enthalpy at 298.15 K (kcal/mol): -2127.546674176
Atomization free energy at 298.15 K (kcal/mol): -1947.194312486