Molecule SMILES: CC1(O)CC(=O)C1(C)C
Rotational constants A, B, C (GHz): 2.06451, 1.49285, 1.35413
Dipole moment mu (Debye): 3.0271
Isotropic polarizability alpha (Bohr^3): 78.54
HOMO energy (Hartree): -0.2322
LUMO energy (Hartree): -0.0154
HOMO-LUMO gap (Hartree): 0.2168
Electronic spatial extent r2 (Bohr^2): 1123.7954
Zero-point vibrational energy (Hartree): 0.178558
Internal energy at 0 K (Hartree): -424.244659
Internal energy at 298.15 K (Hartree): -424.234418
Enthalpy at 298.15 K (Hartree): -424.233474
Free energy at 298.15 K (Hartree): -424.278975
Heat capacity at 298.15 K (cal/mol K): 38.872
Atomization energy at 0 K (kcal/mol): -1998.5038408891
Atomization energy at 298.15 K (kcal/mol): -2010.741521407
Atomization enthalpy at 298.15 K (kcal/mol): -2022.596421435
Atomization free energy at 298.15 K (kcal/mol): -1857.155556112