Molecule SMILES: COC12CC1OCC2C
Rotational constants A, B, C (GHz): 2.42627, 1.54088, 1.13793
Dipole moment mu (Debye): 2.1538
Isotropic polarizability alpha (Bohr^3): 77.5
HOMO energy (Hartree): -0.2246
LUMO energy (Hartree): 0.0766
HOMO-LUMO gap (Hartree): 0.3012
Electronic spatial extent r2 (Bohr^2): 1155.5018
Zero-point vibrational energy (Hartree): 0.181695
Internal energy at 0 K (Hartree): -424.200884
Internal energy at 298.15 K (Hartree): -424.19174
Enthalpy at 298.15 K (Hartree): -424.190796
Free energy at 298.15 K (Hartree): -424.234601
Heat capacity at 298.15 K (cal/mol K): 34.535
Atomization energy at 0 K (kcal/mol): -1971.034634414
Atomization energy at 298.15 K (kcal/mol): -1983.9606923051
Atomization enthalpy at 298.15 K (kcal/mol): -1995.815592333
Atomization free energy at 298.15 K (kcal/mol): -1829.3104717461