Molecule SMILES: O=CC12CC1C1OC21
Rotational constants A, B, C (GHz): 4.27418, 1.84051, 1.53786
Dipole moment mu (Debye): 2.8035
Isotropic polarizability alpha (Bohr^3): 62.61
HOMO energy (Hartree): -0.2454
LUMO energy (Hartree): -0.0255
HOMO-LUMO gap (Hartree): 0.2198
Electronic spatial extent r2 (Bohr^2): 810.4715
Zero-point vibrational energy (Hartree): 0.106127
Internal energy at 0 K (Hartree): -382.470205
Internal energy at 298.15 K (Hartree): -382.463734
Enthalpy at 298.15 K (Hartree): -382.462789
Free energy at 298.15 K (Hartree): -382.500843
Heat capacity at 298.15 K (cal/mol K): 24.856
Atomization energy at 0 K (kcal/mol): -1417.4028964931
Atomization energy at 298.15 K (kcal/mol): -1425.7857892241
Atomization enthalpy at 298.15 K (kcal/mol): -1433.489717217
Atomization free energy at 298.15 K (kcal/mol): -1322.986637335