Molecule SMILES: CC(CO)C1CC(C)C1
Rotational constants A, B, C (GHz): 3.47524, 0.77179, 0.6862
Dipole moment mu (Debye): 1.3984
Isotropic polarizability alpha (Bohr^3): 89.83
HOMO energy (Hartree): -0.2616
LUMO energy (Hartree): 0.0794
HOMO-LUMO gap (Hartree): 0.3409
Electronic spatial extent r2 (Bohr^2): 1750.8073
Zero-point vibrational energy (Hartree): 0.227605
Internal energy at 0 K (Hartree): -389.487071
Internal energy at 298.15 K (Hartree): -389.476308
Enthalpy at 298.15 K (Hartree): -389.475364
Free energy at 298.15 K (Hartree): -389.523044
Heat capacity at 298.15 K (cal/mol K): 39.984
Atomization energy at 0 K (kcal/mol): -2286.6101655321
Atomization energy at 298.15 K (kcal/mol): -2302.075124837
Atomization enthalpy at 298.15 K (kcal/mol): -2316.302008885
Atomization free energy at 298.15 K (kcal/mol): -2119.815763296