Molecule SMILES: CC(=O)CC1OCC1=O
Rotational constants A, B, C (GHz): 3.49454, 0.88322, 0.81967
Dipole moment mu (Debye): 2.4333
Isotropic polarizability alpha (Bohr^3): 70.77
HOMO energy (Hartree): -0.2538
LUMO energy (Hartree): -0.0368
HOMO-LUMO gap (Hartree): 0.2171
Electronic spatial extent r2 (Bohr^2): 1435.1762
Zero-point vibrational energy (Hartree): 0.132229
Internal energy at 0 K (Hartree): -458.977275
Internal energy at 298.15 K (Hartree): -458.967895
Enthalpy at 298.15 K (Hartree): -458.966951
Free energy at 298.15 K (Hartree): -459.013161
Heat capacity at 298.15 K (cal/mol K): 32.412
Atomization energy at 0 K (kcal/mol): -1694.7273614981
Atomization energy at 298.15 K (kcal/mol): -1703.95048878
Atomization enthalpy at 298.15 K (kcal/mol): -1713.433404788
Atomization free energy at 298.15 K (kcal/mol): -1580.850165723