Molecule SMILES: OCC1CCCOC1=O
Rotational constants A, B, C (GHz): 2.85499, 1.31085, 0.95042
Dipole moment mu (Debye): 5.0251
Isotropic polarizability alpha (Bohr^3): 71.73
HOMO energy (Hartree): -0.2565
LUMO energy (Hartree): -0.0019
HOMO-LUMO gap (Hartree): 0.2545
Electronic spatial extent r2 (Bohr^2): 1227.1576
Zero-point vibrational energy (Hartree): 0.161004
Internal energy at 0 K (Hartree): -460.208155
Internal energy at 298.15 K (Hartree): -460.199798
Enthalpy at 298.15 K (Hartree): -460.198854
Free energy at 298.15 K (Hartree): -460.241566
Heat capacity at 298.15 K (cal/mol K): 31.509
Atomization energy at 0 K (kcal/mol): -1839.2640195041
Atomization energy at 298.15 K (kcal/mol): -1850.906193981
Atomization enthalpy at 298.15 K (kcal/mol): -1861.575101999
Atomization free energy at 298.15 K (kcal/mol): -1710.462777182