Molecule SMILES: O=C1C2CC3CC1OC23
Rotational constants A, B, C (GHz): 2.62566, 2.04631, 1.72452
Dipole moment mu (Debye): 2.9233
Isotropic polarizability alpha (Bohr^3): 69.87
HOMO energy (Hartree): -0.2312
LUMO energy (Hartree): -0.0208
HOMO-LUMO gap (Hartree): 0.2105
Electronic spatial extent r2 (Bohr^2): 859.1978
Zero-point vibrational energy (Hartree): 0.139386
Internal energy at 0 K (Hartree): -421.843545
Internal energy at 298.15 K (Hartree): -421.837397
Enthalpy at 298.15 K (Hartree): -421.836453
Free energy at 298.15 K (Hartree): -421.873908
Heat capacity at 298.15 K (cal/mol K): 25.819
Atomization energy at 0 K (kcal/mol): -1747.4864356911
Atomization energy at 298.15 K (kcal/mol): -1758.73829957
Atomization enthalpy at 298.15 K (kcal/mol): -1768.221215578
Atomization free energy at 298.15 K (kcal/mol): -1630.399531381