Molecule SMILES: CC(CO)C(C)C1CC1
Rotational constants A, B, C (GHz): 2.23997, 1.07599, 0.77939
Dipole moment mu (Debye): 1.3576
Isotropic polarizability alpha (Bohr^3): 89.01
HOMO energy (Hartree): -0.258
LUMO energy (Hartree): 0.0807
HOMO-LUMO gap (Hartree): 0.3387
Electronic spatial extent r2 (Bohr^2): 1551.0563
Zero-point vibrational energy (Hartree): 0.22739
Internal energy at 0 K (Hartree): -389.477352
Internal energy at 298.15 K (Hartree): -389.466389
Enthalpy at 298.15 K (Hartree): -389.465445
Free energy at 298.15 K (Hartree): -389.513362
Heat capacity at 298.15 K (cal/mol K): 40.845
Atomization energy at 0 K (kcal/mol): -2280.511405561
Atomization energy at 298.15 K (kcal/mol): -2295.850863066
Atomization enthalpy at 298.15 K (kcal/mol): -2310.077747114
Atomization free energy at 298.15 K (kcal/mol): -2113.740221158