Molecule SMILES: CC(=O)C1CC1C1CO1
Rotational constants A, B, C (GHz): 3.00414, 1.01675, 0.91286
Dipole moment mu (Debye): 3.4967
Isotropic polarizability alpha (Bohr^3): 77.39
HOMO energy (Hartree): -0.248
LUMO energy (Hartree): -0.0192
HOMO-LUMO gap (Hartree): 0.2288
Electronic spatial extent r2 (Bohr^2): 1355.7916
Zero-point vibrational energy (Hartree): 0.157265
Internal energy at 0 K (Hartree): -423.012097
Internal energy at 298.15 K (Hartree): -423.002835
Enthalpy at 298.15 K (Hartree): -423.00189
Free energy at 298.15 K (Hartree): -423.047131
Heat capacity at 298.15 K (cal/mol K): 33.44
Atomization energy at 0 K (kcal/mol): -1852.9117127451
Atomization energy at 298.15 K (kcal/mol): -1863.986619086
Atomization enthalpy at 298.15 K (kcal/mol): -1874.654899595
Atomization free energy at 298.15 K (kcal/mol): -1725.384941202