Molecule SMILES: COC(C)CC1CCC1
Rotational constants A, B, C (GHz): 3.03989, 0.81335, 0.73446
Dipole moment mu (Debye): 1.0089
Isotropic polarizability alpha (Bohr^3): 90.1
HOMO energy (Hartree): -0.248
LUMO energy (Hartree): 0.0824
HOMO-LUMO gap (Hartree): 0.3304
Electronic spatial extent r2 (Bohr^2): 1709.2966
Zero-point vibrational energy (Hartree): 0.227656
Internal energy at 0 K (Hartree): -389.478544
Internal energy at 298.15 K (Hartree): -389.467875
Enthalpy at 298.15 K (Hartree): -389.466931
Free energy at 298.15 K (Hartree): -389.515214
Heat capacity at 298.15 K (cal/mol K): 38.833
Atomization energy at 0 K (kcal/mol): -2281.259396289
Atomization energy at 298.15 K (kcal/mol): -2296.78334144
Atomization enthalpy at 298.15 K (kcal/mol): -2311.010225488
Atomization free energy at 298.15 K (kcal/mol): -2114.9023678261