Molecule SMILES: OC1(CCCC1=O)C=O
Rotational constants A, B, C (GHz): 2.38551, 1.50038, 1.23868
Dipole moment mu (Debye): 4.1608
Isotropic polarizability alpha (Bohr^3): 69.42
HOMO energy (Hartree): -0.241
LUMO energy (Hartree): -0.0574
HOMO-LUMO gap (Hartree): 0.1836
Electronic spatial extent r2 (Bohr^2): 1069.4136
Zero-point vibrational energy (Hartree): 0.134375
Internal energy at 0 K (Hartree): -459.001095
Internal energy at 298.15 K (Hartree): -458.992516
Enthalpy at 298.15 K (Hartree): -458.991572
Free energy at 298.15 K (Hartree): -459.03465
Heat capacity at 298.15 K (cal/mol K): 31.826
Atomization energy at 0 K (kcal/mol): -1709.6746258781
Atomization energy at 298.15 K (kcal/mol): -1719.4003878691
Atomization enthalpy at 298.15 K (kcal/mol): -1728.883303877
Atomization free energy at 298.15 K (kcal/mol): -1594.334706624