Molecule SMILES: CC(C)C1CC(CO)C1
Rotational constants A, B, C (GHz): 3.76347, 0.73922, 0.66067
Dipole moment mu (Debye): 1.2764
Isotropic polarizability alpha (Bohr^3): 89.89
HOMO energy (Hartree): -0.2608
LUMO energy (Hartree): 0.0775
HOMO-LUMO gap (Hartree): 0.3383
Electronic spatial extent r2 (Bohr^2): 1796.7212
Zero-point vibrational energy (Hartree): 0.227602
Internal energy at 0 K (Hartree): -389.486904
Internal energy at 298.15 K (Hartree): -389.476167
Enthalpy at 298.15 K (Hartree): -389.475223
Free energy at 298.15 K (Hartree): -389.522951
Heat capacity at 298.15 K (cal/mol K): 39.904
Atomization energy at 0 K (kcal/mol): -2286.505371529
Atomization energy at 298.15 K (kcal/mol): -2301.9866460681
Atomization enthalpy at 298.15 K (kcal/mol): -2316.213530116
Atomization free energy at 298.15 K (kcal/mol): -2119.757404959