Molecule SMILES: COC1(C)C(C)CC1O
Rotational constants A, B, C (GHz): 1.8679, 1.56245, 1.22225
Dipole moment mu (Debye): 1.1404
Isotropic polarizability alpha (Bohr^3): 81.56
HOMO energy (Hartree): -0.2339
LUMO energy (Hartree): 0.0729
HOMO-LUMO gap (Hartree): 0.3068
Electronic spatial extent r2 (Bohr^2): 1208.842
Zero-point vibrational energy (Hartree): 0.203486
Internal energy at 0 K (Hartree): -425.412141
Internal energy at 298.15 K (Hartree): -425.401757
Enthalpy at 298.15 K (Hartree): -425.400813
Free energy at 298.15 K (Hartree): -425.446794
Heat capacity at 298.15 K (cal/mol K): 39.27
Atomization energy at 0 K (kcal/mol): -2103.2576833131
Atomization energy at 298.15 K (kcal/mol): -2117.1827355321
Atomization enthalpy at 298.15 K (kcal/mol): -2130.22362757
Atomization free energy at 298.15 K (kcal/mol): -1948.749907297