Molecule SMILES: CC1OC1C1CC1CO
Rotational constants A, B, C (GHz): 3.92314, 0.8013, 0.71933
Dipole moment mu (Debye): 1.0541
Isotropic polarizability alpha (Bohr^3): 80.6
HOMO energy (Hartree): -0.2533
LUMO energy (Hartree): 0.0751
HOMO-LUMO gap (Hartree): 0.3284
Electronic spatial extent r2 (Bohr^2): 1614.8687
Zero-point vibrational energy (Hartree): 0.180714
Internal energy at 0 K (Hartree): -424.185367
Internal energy at 298.15 K (Hartree): -424.175385
Enthalpy at 298.15 K (Hartree): -424.174441
Free energy at 298.15 K (Hartree): -424.221379
Heat capacity at 298.15 K (cal/mol K): 36.084
Atomization energy at 0 K (kcal/mol): -1961.2975772611
Atomization energy at 298.15 K (kcal/mol): -1973.69778261
Atomization enthalpy at 298.15 K (kcal/mol): -1985.552682638
Atomization free energy at 298.15 K (kcal/mol): -1821.013547748