Molecule SMILES: OC1C2CC(=O)C12C=O
Rotational constants A, B, C (GHz): 2.13365, 1.61521, 1.19294
Dipole moment mu (Debye): 3.3321
Isotropic polarizability alpha (Bohr^3): 68.54
HOMO energy (Hartree): -0.2512
LUMO energy (Hartree): -0.0411
HOMO-LUMO gap (Hartree): 0.2101
Electronic spatial extent r2 (Bohr^2): 1053.8203
Zero-point vibrational energy (Hartree): 0.110153
Internal energy at 0 K (Hartree): -457.753974
Internal energy at 298.15 K (Hartree): -457.74551
Enthalpy at 298.15 K (Hartree): -457.744566
Free energy at 298.15 K (Hartree): -457.787304
Heat capacity at 298.15 K (cal/mol K): 30.515
Atomization energy at 0 K (kcal/mol): -1554.9465942031
Atomization energy at 298.15 K (kcal/mol): -1562.9674142411
Atomization enthalpy at 298.15 K (kcal/mol): -1571.2643382391
Atomization free energy at 298.15 K (kcal/mol): -1452.836447196