Molecule SMILES: OC1(CC=O)CCC1=O
Rotational constants A, B, C (GHz): 2.72549, 1.3541, 1.16586
Dipole moment mu (Debye): 3.5482
Isotropic polarizability alpha (Bohr^3): 69.33
HOMO energy (Hartree): -0.2319
LUMO energy (Hartree): -0.0423
HOMO-LUMO gap (Hartree): 0.1896
Electronic spatial extent r2 (Bohr^2): 1104.4422
Zero-point vibrational energy (Hartree): 0.132994
Internal energy at 0 K (Hartree): -458.977056
Internal energy at 298.15 K (Hartree): -458.968074
Enthalpy at 298.15 K (Hartree): -458.96713
Free energy at 298.15 K (Hartree): -459.011309
Heat capacity at 298.15 K (cal/mol K): 32.455
Atomization energy at 0 K (kcal/mol): -1694.5899370271
Atomization energy at 298.15 K (kcal/mol): -1704.062812891
Atomization enthalpy at 298.15 K (kcal/mol): -1713.545728899
Atomization free energy at 298.15 K (kcal/mol): -1579.688019055