Molecule SMILES: CC(=O)C12CC1CO2
Rotational constants A, B, C (GHz): 3.7448, 1.85696, 1.42619
Dipole moment mu (Debye): 2.2262
Isotropic polarizability alpha (Bohr^3): 66.18
HOMO energy (Hartree): -0.2397
LUMO energy (Hartree): -0.022
HOMO-LUMO gap (Hartree): 0.2177
Electronic spatial extent r2 (Bohr^2): 887.3543
Zero-point vibrational energy (Hartree): 0.128877
Internal energy at 0 K (Hartree): -383.718349
Internal energy at 298.15 K (Hartree): -383.710665
Enthalpy at 298.15 K (Hartree): -383.709721
Free energy at 298.15 K (Hartree): -383.750652
Heat capacity at 298.15 K (cal/mol K): 28.119
Atomization energy at 0 K (kcal/mol): -1572.772869875
Atomization energy at 298.15 K (kcal/mol): -1582.171699677
Atomization enthalpy at 298.15 K (kcal/mol): -1591.062247189
Atomization free energy at 298.15 K (kcal/mol): -1466.03045143