Molecule SMILES: O=COC1CC1C1CC1
Rotational constants A, B, C (GHz): 2.39327, 1.16162, 0.85291
Dipole moment mu (Debye): 3.9048
Isotropic polarizability alpha (Bohr^3): 77.08
HOMO energy (Hartree): -0.2605
LUMO energy (Hartree): 0.0045
HOMO-LUMO gap (Hartree): 0.265
Electronic spatial extent r2 (Bohr^2): 1362.7591
Zero-point vibrational energy (Hartree): 0.157963
Internal energy at 0 K (Hartree): -423.014788
Internal energy at 298.15 K (Hartree): -423.005758
Enthalpy at 298.15 K (Hartree): -423.004814
Free energy at 298.15 K (Hartree): -423.049815
Heat capacity at 298.15 K (cal/mol K): 32.677
Atomization energy at 0 K (kcal/mol): -1854.6003394641
Atomization energy at 298.15 K (kcal/mol): -1865.820827893
Atomization enthalpy at 298.15 K (kcal/mol): -1876.489735911
Atomization free energy at 298.15 K (kcal/mol): -1727.069175358