Molecule SMILES: O=CC1COC2CC2C1
Rotational constants A, B, C (GHz): 3.70626, 1.09524, 0.93866
Dipole moment mu (Debye): 2.7598
Isotropic polarizability alpha (Bohr^3): 75.65
HOMO energy (Hartree): -0.2368
LUMO energy (Hartree): -0.029
HOMO-LUMO gap (Hartree): 0.2077
Electronic spatial extent r2 (Bohr^2): 1251.5635
Zero-point vibrational energy (Hartree): 0.159965
Internal energy at 0 K (Hartree): -423.017251
Internal energy at 298.15 K (Hartree): -423.009103
Enthalpy at 298.15 K (Hartree): -423.008158
Free energy at 298.15 K (Hartree): -423.050718
Heat capacity at 298.15 K (cal/mol K): 30.847
Atomization energy at 0 K (kcal/mol): -1856.145894131
Atomization energy at 298.15 K (kcal/mol): -1867.919845498
Atomization enthalpy at 298.15 K (kcal/mol): -1878.588126007
Atomization free energy at 298.15 K (kcal/mol): -1727.635815985