Molecule SMILES: O=CC1(CCO1)C1CC1
Rotational constants A, B, C (GHz): 2.34368, 1.53603, 1.17411
Dipole moment mu (Debye): 3.4593
Isotropic polarizability alpha (Bohr^3): 75.59
HOMO energy (Hartree): -0.2391
LUMO energy (Hartree): -0.0234
HOMO-LUMO gap (Hartree): 0.2157
Electronic spatial extent r2 (Bohr^2): 1121.0027
Zero-point vibrational energy (Hartree): 0.157804
Internal energy at 0 K (Hartree): -422.998249
Internal energy at 298.15 K (Hartree): -422.989396
Enthalpy at 298.15 K (Hartree): -422.988452
Free energy at 298.15 K (Hartree): -423.032588
Heat capacity at 298.15 K (cal/mol K): 32.266
Atomization energy at 0 K (kcal/mol): -1844.221968113
Atomization energy at 298.15 K (kcal/mol): -1855.5535256351
Atomization enthalpy at 298.15 K (kcal/mol): -1866.222433653
Atomization free energy at 298.15 K (kcal/mol): -1716.259077815