Molecule SMILES: CC12OC1CCC2(C)C
Rotational constants A, B, C (GHz): 2.01573, 1.82587, 1.39617
Dipole moment mu (Debye): 1.739
Isotropic polarizability alpha (Bohr^3): 83.96
HOMO energy (Hartree): -0.2496
LUMO energy (Hartree): 0.0783
HOMO-LUMO gap (Hartree): 0.3279
Electronic spatial extent r2 (Bohr^2): 1098.1036
Zero-point vibrational energy (Hartree): 0.204957
Internal energy at 0 K (Hartree): -388.307175
Internal energy at 298.15 K (Hartree): -388.297848
Enthalpy at 298.15 K (Hartree): -388.296904
Free energy at 298.15 K (Hartree): -388.340211
Heat capacity at 298.15 K (cal/mol K): 37.054
Atomization energy at 0 K (kcal/mol): -2174.066426382
Atomization energy at 298.15 K (kcal/mol): -2188.655383123
Atomization enthalpy at 298.15 K (kcal/mol): -2201.696275161
Atomization free energy at 298.15 K (kcal/mol): -2018.799991985