Molecule SMILES: CC(O)C1CC1(C)C
Rotational constants A, B, C (GHz): 3.21039, 1.33704, 1.1877
Dipole moment mu (Debye): 1.3684
Isotropic polarizability alpha (Bohr^3): 78.78
HOMO energy (Hartree): -0.2529
LUMO energy (Hartree): 0.077
HOMO-LUMO gap (Hartree): 0.3299
Electronic spatial extent r2 (Bohr^2): 1158.0268
Zero-point vibrational energy (Hartree): 0.197607
Internal energy at 0 K (Hartree): -350.202606
Internal energy at 298.15 K (Hartree): -350.192618
Enthalpy at 298.15 K (Hartree): -350.191674
Free energy at 298.15 K (Hartree): -350.236808
Heat capacity at 298.15 K (cal/mol K): 37.186
Atomization energy at 0 K (kcal/mol): -2012.296488709
Atomization energy at 298.15 K (kcal/mol): -2025.581481748
Atomization enthalpy at 298.15 K (kcal/mol): -2038.03000529
Atomization free energy at 298.15 K (kcal/mol): -1866.888848211