Molecule SMILES: O=C(CC1CO1)C1CC1
Rotational constants A, B, C (GHz): 5.12091, 0.75113, 0.73501
Dipole moment mu (Debye): 3.5181
Isotropic polarizability alpha (Bohr^3): 77.49
HOMO energy (Hartree): -0.2473
LUMO energy (Hartree): -0.014
HOMO-LUMO gap (Hartree): 0.2333
Electronic spatial extent r2 (Bohr^2): 1597.0366
Zero-point vibrational energy (Hartree): 0.157714
Internal energy at 0 K (Hartree): -423.009279
Internal energy at 298.15 K (Hartree): -423.000157
Enthalpy at 298.15 K (Hartree): -422.999213
Free energy at 298.15 K (Hartree): -423.044843
Heat capacity at 298.15 K (cal/mol K): 32.672
Atomization energy at 0 K (kcal/mol): -1851.143392383
Atomization energy at 298.15 K (kcal/mol): -1862.3061499841
Atomization enthalpy at 298.15 K (kcal/mol): -1872.975058002
Atomization free energy at 298.15 K (kcal/mol): -1723.9492006101