Molecule SMILES: CC1(CC1)C(O)C1CO1
Rotational constants A, B, C (GHz): 3.06414, 1.09228, 1.07349
Dipole moment mu (Debye): 1.5813
Isotropic polarizability alpha (Bohr^3): 78.3
HOMO energy (Hartree): -0.261
LUMO energy (Hartree): 0.0797
HOMO-LUMO gap (Hartree): 0.3407
Electronic spatial extent r2 (Bohr^2): 1261.6757
Zero-point vibrational energy (Hartree): 0.181306
Internal energy at 0 K (Hartree): -424.189918
Internal energy at 298.15 K (Hartree): -424.18059
Enthalpy at 298.15 K (Hartree): -424.179646
Free energy at 298.15 K (Hartree): -424.223954
Heat capacity at 298.15 K (cal/mol K): 35.631
Atomization energy at 0 K (kcal/mol): -1964.15337072
Atomization energy at 298.15 K (kcal/mol): -1976.9639669551
Atomization enthalpy at 298.15 K (kcal/mol): -1988.818866983
Atomization free energy at 298.15 K (kcal/mol): -1822.629383423