Molecule SMILES: CC(O)C(=O)C1CC1C
Rotational constants A, B, C (GHz): 2.86188, 1.00923, 0.96
Dipole moment mu (Debye): 3.2991
Isotropic polarizability alpha (Bohr^3): 80.51
HOMO energy (Hartree): -0.2595
LUMO energy (Hartree): -0.0257
HOMO-LUMO gap (Hartree): 0.2338
Electronic spatial extent r2 (Bohr^2): 1372.401
Zero-point vibrational energy (Hartree): 0.180457
Internal energy at 0 K (Hartree): -424.243557
Internal energy at 298.15 K (Hartree): -424.233535
Enthalpy at 298.15 K (Hartree): -424.232591
Free energy at 298.15 K (Hartree): -424.278803
Heat capacity at 298.15 K (cal/mol K): 37.033
Atomization energy at 0 K (kcal/mol): -1997.8123259711
Atomization energy at 298.15 K (kcal/mol): -2010.1874309601
Atomization enthalpy at 298.15 K (kcal/mol): -2022.042330988
Atomization free energy at 298.15 K (kcal/mol): -1857.047624564