Molecule SMILES: OCC1(COCO1)C=O
Rotational constants A, B, C (GHz): 2.76996, 1.3135, 1.12929
Dipole moment mu (Debye): 2.4864
Isotropic polarizability alpha (Bohr^3): 64.57
HOMO energy (Hartree): -0.2552
LUMO energy (Hartree): -0.046
HOMO-LUMO gap (Hartree): 0.2092
Electronic spatial extent r2 (Bohr^2): 1113.2221
Zero-point vibrational energy (Hartree): 0.134673
Internal energy at 0 K (Hartree): -496.09326
Internal energy at 298.15 K (Hartree): -496.084544
Enthalpy at 298.15 K (Hartree): -496.0836
Free energy at 298.15 K (Hartree): -496.127317
Heat capacity at 298.15 K (cal/mol K): 31.182
Atomization energy at 0 K (kcal/mol): -1630.8331401001
Atomization energy at 298.15 K (kcal/mol): -1640.472305849
Atomization enthalpy at 298.15 K (kcal/mol): -1649.9552218571
Atomization free energy at 298.15 K (kcal/mol): -1515.552206692