Molecule SMILES: CC1(O)CC1C(=O)C=O
Rotational constants A, B, C (GHz): 2.6504, 1.12028, 0.95997
Dipole moment mu (Debye): 1.5019
Isotropic polarizability alpha (Bohr^3): 72.95
HOMO energy (Hartree): -0.2461
LUMO energy (Hartree): -0.091
HOMO-LUMO gap (Hartree): 0.1551
Electronic spatial extent r2 (Bohr^2): 1262.8061
Zero-point vibrational energy (Hartree): 0.132374
Internal energy at 0 K (Hartree): -458.971755
Internal energy at 298.15 K (Hartree): -458.962353
Enthalpy at 298.15 K (Hartree): -458.961409
Free energy at 298.15 K (Hartree): -459.006238
Heat capacity at 298.15 K (cal/mol K): 34.137
Atomization energy at 0 K (kcal/mol): -1691.2635118181
Atomization energy at 298.15 K (kcal/mol): -1700.472833902
Atomization enthalpy at 298.15 K (kcal/mol): -1709.95574991
Atomization free energy at 298.15 K (kcal/mol): -1576.505920916