Molecule SMILES: OCC1CCC(=O)C1
Rotational constants A, B, C (GHz): 4.20377, 1.26546, 1.02093
Dipole moment mu (Debye): 3.9341
Isotropic polarizability alpha (Bohr^3): 67.99
HOMO energy (Hartree): -0.2338
LUMO energy (Hartree): -0.0109
HOMO-LUMO gap (Hartree): 0.2229
Electronic spatial extent r2 (Bohr^2): 1126.5783
Zero-point vibrational energy (Hartree): 0.15364
Internal energy at 0 K (Hartree): -384.972299
Internal energy at 298.15 K (Hartree): -384.964161
Enthalpy at 298.15 K (Hartree): -384.963217
Free energy at 298.15 K (Hartree): -385.005241
Heat capacity at 298.15 K (cal/mol K): 29.995
Atomization energy at 0 K (kcal/mol): -1731.7861605111
Atomization energy at 298.15 K (kcal/mol): -1742.677206715
Atomization enthalpy at 298.15 K (kcal/mol): -1752.753746237
Atomization free energy at 298.15 K (kcal/mol): -1612.073758545