Molecule SMILES: CC12OC1C1CC2C1O
Rotational constants A, B, C (GHz): 2.4025, 1.94706, 1.47758
Dipole moment mu (Debye): 0.5199
Isotropic polarizability alpha (Bohr^3): 73.37
HOMO energy (Hartree): -0.254
LUMO energy (Hartree): 0.0636
HOMO-LUMO gap (Hartree): 0.3176
Electronic spatial extent r2 (Bohr^2): 960.5246
Zero-point vibrational energy (Hartree): 0.160159
Internal energy at 0 K (Hartree): -422.983923
Internal energy at 298.15 K (Hartree): -422.976425
Enthalpy at 298.15 K (Hartree): -422.975481
Free energy at 298.15 K (Hartree): -423.015274
Heat capacity at 298.15 K (cal/mol K): 31.029
Atomization energy at 0 K (kcal/mol): -1835.2322741791
Atomization energy at 298.15 K (kcal/mol): -1847.4141063961
Atomization enthalpy at 298.15 K (kcal/mol): -1858.083014414
Atomization free energy at 298.15 K (kcal/mol): -1705.3943869891