Molecule SMILES: COC(C)CCC1CC1
Rotational constants A, B, C (GHz): 3.25399, 0.68692, 0.61979
Dipole moment mu (Debye): 1.1288
Isotropic polarizability alpha (Bohr^3): 90.43
HOMO energy (Hartree): -0.2477
LUMO energy (Hartree): 0.086
HOMO-LUMO gap (Hartree): 0.3337
Electronic spatial extent r2 (Bohr^2): 1937.9291
Zero-point vibrational energy (Hartree): 0.226986
Internal energy at 0 K (Hartree): -389.476108
Internal energy at 298.15 K (Hartree): -389.465054
Enthalpy at 298.15 K (Hartree): -389.46411
Free energy at 298.15 K (Hartree): -389.51341
Heat capacity at 298.15 K (cal/mol K): 39.869
Atomization energy at 0 K (kcal/mol): -2279.7307843651
Atomization energy at 298.15 K (kcal/mol): -2295.0131385511
Atomization enthalpy at 298.15 K (kcal/mol): -2309.240022599
Atomization free energy at 298.15 K (kcal/mol): -2113.7703415901