Molecule SMILES: CC12OC1CC2C1CO1
Rotational constants A, B, C (GHz): 2.98566, 1.23114, 1.0174
Dipole moment mu (Debye): 2.3824
Isotropic polarizability alpha (Bohr^3): 75.42
HOMO energy (Hartree): -0.2469
LUMO energy (Hartree): 0.0787
HOMO-LUMO gap (Hartree): 0.3256
Electronic spatial extent r2 (Bohr^2): 1215.0044
Zero-point vibrational energy (Hartree): 0.157911
Internal energy at 0 K (Hartree): -422.968613
Internal energy at 298.15 K (Hartree): -422.960117
Enthalpy at 298.15 K (Hartree): -422.959173
Free energy at 298.15 K (Hartree): -423.002044
Heat capacity at 298.15 K (cal/mol K): 31.993
Atomization energy at 0 K (kcal/mol): -1825.6251113891
Atomization energy at 298.15 K (kcal/mol): -1837.1806896241
Atomization enthalpy at 298.15 K (kcal/mol): -1847.849597642
Atomization free energy at 298.15 K (kcal/mol): -1697.092442919