Molecule SMILES: OC12COC(CC1=O)C2
Rotational constants A, B, C (GHz): 2.50281, 1.89837, 1.46484
Dipole moment mu (Debye): 1.8018
Isotropic polarizability alpha (Bohr^3): 66.88
HOMO energy (Hartree): -0.2567
LUMO energy (Hartree): -0.0306
HOMO-LUMO gap (Hartree): 0.2261
Electronic spatial extent r2 (Bohr^2): 927.8099
Zero-point vibrational energy (Hartree): 0.13711
Internal energy at 0 K (Hartree): -458.989599
Internal energy at 298.15 K (Hartree): -458.982402
Enthalpy at 298.15 K (Hartree): -458.981458
Free energy at 298.15 K (Hartree): -459.020894
Heat capacity at 298.15 K (cal/mol K): 29.114
Atomization energy at 0 K (kcal/mol): -1702.4607824141
Atomization energy at 298.15 K (kcal/mol): -1713.053761843
Atomization enthalpy at 298.15 K (kcal/mol): -1722.536677851
Atomization free energy at 298.15 K (kcal/mol): -1585.70269282