Molecule SMILES: O=CC1CCC2OC2C1
Rotational constants A, B, C (GHz): 3.61423, 1.09149, 0.9326
Dipole moment mu (Debye): 2.0905
Isotropic polarizability alpha (Bohr^3): 75.54
HOMO energy (Hartree): -0.2491
LUMO energy (Hartree): -0.0233
HOMO-LUMO gap (Hartree): 0.2258
Electronic spatial extent r2 (Bohr^2): 1253.8737
Zero-point vibrational energy (Hartree): 0.160121
Internal energy at 0 K (Hartree): -423.035656
Internal energy at 298.15 K (Hartree): -423.027558
Enthalpy at 298.15 K (Hartree): -423.026613
Free energy at 298.15 K (Hartree): -423.068992
Heat capacity at 298.15 K (cal/mol K): 30.577
Atomization energy at 0 K (kcal/mol): -1867.6951972761
Atomization energy at 298.15 K (kcal/mol): -1879.500524093
Atomization enthalpy at 298.15 K (kcal/mol): -1890.168804602
Atomization free energy at 298.15 K (kcal/mol): -1739.1029154511