Molecule SMILES: O=COCC1CCC1=O
Rotational constants A, B, C (GHz): 3.50414, 0.98668, 0.80762
Dipole moment mu (Debye): 5.918
Isotropic polarizability alpha (Bohr^3): 70.35
HOMO energy (Hartree): -0.2557
LUMO energy (Hartree): -0.0348
HOMO-LUMO gap (Hartree): 0.2209
Electronic spatial extent r2 (Bohr^2): 1374.5681
Zero-point vibrational energy (Hartree): 0.133993
Internal energy at 0 K (Hartree): -458.988848
Internal energy at 298.15 K (Hartree): -458.979854
Enthalpy at 298.15 K (Hartree): -458.97891
Free energy at 298.15 K (Hartree): -459.024161
Heat capacity at 298.15 K (cal/mol K): 31.253
Atomization energy at 0 K (kcal/mol): -1701.9895231551
Atomization energy at 298.15 K (kcal/mol): -1711.4548689111
Atomization enthalpy at 298.15 K (kcal/mol): -1720.937784919
Atomization free energy at 298.15 K (kcal/mol): -1587.752764723