Molecule SMILES: CC(=O)CC1CC1C=O
Rotational constants A, B, C (GHz): 3.63434, 0.76037, 0.67368
Dipole moment mu (Debye): 2.6081
Isotropic polarizability alpha (Bohr^3): 78.19
HOMO energy (Hartree): -0.249
LUMO energy (Hartree): -0.0213
HOMO-LUMO gap (Hartree): 0.2277
Electronic spatial extent r2 (Bohr^2): 1654.3023
Zero-point vibrational energy (Hartree): 0.155909
Internal energy at 0 K (Hartree): -423.046985
Internal energy at 298.15 K (Hartree): -423.037067
Enthalpy at 298.15 K (Hartree): -423.036123
Free energy at 298.15 K (Hartree): -423.083492
Heat capacity at 298.15 K (cal/mol K): 34.695
Atomization energy at 0 K (kcal/mol): -1874.8042467371
Atomization energy at 298.15 K (kcal/mol): -1885.467507174
Atomization enthalpy at 298.15 K (kcal/mol): -1896.136415192
Atomization free energy at 298.15 K (kcal/mol): -1748.2017959511