Molecule SMILES: CC1OCC2C1CC2=O
Rotational constants A, B, C (GHz): 3.5171, 1.29222, 1.12001
Dipole moment mu (Debye): 3.1516
Isotropic polarizability alpha (Bohr^3): 74.89
HOMO energy (Hartree): -0.2381
LUMO energy (Hartree): -0.0242
HOMO-LUMO gap (Hartree): 0.2139
Electronic spatial extent r2 (Bohr^2): 1127.8045
Zero-point vibrational energy (Hartree): 0.15944
Internal energy at 0 K (Hartree): -423.045118
Internal energy at 298.15 K (Hartree): -423.037014
Enthalpy at 298.15 K (Hartree): -423.03607
Free energy at 298.15 K (Hartree): -423.078256
Heat capacity at 298.15 K (cal/mol K): 31.049
Atomization energy at 0 K (kcal/mol): -1873.6326874341
Atomization energy at 298.15 K (kcal/mol): -1885.434249197
Atomization enthalpy at 298.15 K (kcal/mol): -1896.103157215
Atomization free energy at 298.15 K (kcal/mol): -1744.9161588271