Molecule SMILES: OC(CC1(O)CC1)C=O
Rotational constants A, B, C (GHz): 3.7074, 0.89016, 0.85844
Dipole moment mu (Debye): 1.2617
Isotropic polarizability alpha (Bohr^3): 73.25
HOMO energy (Hartree): -0.2579
LUMO energy (Hartree): -0.0403
HOMO-LUMO gap (Hartree): 0.2176
Electronic spatial extent r2 (Bohr^2): 1400.656
Zero-point vibrational energy (Hartree): 0.156553
Internal energy at 0 K (Hartree): -460.151926
Internal energy at 298.15 K (Hartree): -460.142427
Enthalpy at 298.15 K (Hartree): -460.141483
Free energy at 298.15 K (Hartree): -460.186865
Heat capacity at 298.15 K (cal/mol K): 35.22
Atomization energy at 0 K (kcal/mol): -1803.9798159431
Atomization energy at 298.15 K (kcal/mol): -1814.905375142
Atomization enthalpy at 298.15 K (kcal/mol): -1825.57428316
Atomization free energy at 298.15 K (kcal/mol): -1676.1374073731