Molecule SMILES: CC1CC(CCO)C1
Rotational constants A, B, C (GHz): 5.94263, 0.81706, 0.78422
Dipole moment mu (Debye): 1.4295
Isotropic polarizability alpha (Bohr^3): 79.16
HOMO energy (Hartree): -0.2611
LUMO energy (Hartree): 0.0812
HOMO-LUMO gap (Hartree): 0.3423
Electronic spatial extent r2 (Bohr^2): 1523.0948
Zero-point vibrational energy (Hartree): 0.199704
Internal energy at 0 K (Hartree): -350.196975
Internal energy at 298.15 K (Hartree): -350.187592
Enthalpy at 298.15 K (Hartree): -350.186648
Free energy at 298.15 K (Hartree): -350.231442
Heat capacity at 298.15 K (cal/mol K): 34.373
Atomization energy at 0 K (kcal/mol): -2008.7629855301
Atomization energy at 298.15 K (kcal/mol): -2022.4276215141
Atomization enthalpy at 298.15 K (kcal/mol): -2034.876145056
Atomization free energy at 298.15 K (kcal/mol): -1863.5216349171