Molecule SMILES: CC(O)C12CC1(C)CO2
Rotational constants A, B, C (GHz): 2.54666, 1.27189, 1.22596
Dipole moment mu (Debye): 1.829
Isotropic polarizability alpha (Bohr^3): 78.81
HOMO energy (Hartree): -0.2365
LUMO energy (Hartree): 0.0722
HOMO-LUMO gap (Hartree): 0.3087
Electronic spatial extent r2 (Bohr^2): 1190.3813
Zero-point vibrational energy (Hartree): 0.180346
Internal energy at 0 K (Hartree): -424.192278
Internal energy at 298.15 K (Hartree): -424.182605
Enthalpy at 298.15 K (Hartree): -424.181661
Free energy at 298.15 K (Hartree): -424.22661
Heat capacity at 298.15 K (cal/mol K): 36.414
Atomization energy at 0 K (kcal/mol): -1965.6342919601
Atomization energy at 298.15 K (kcal/mol): -1978.2283975901
Atomization enthalpy at 298.15 K (kcal/mol): -1990.083297618
Atomization free energy at 298.15 K (kcal/mol): -1824.296047327