Molecule SMILES: CCCOC1CCC1=O
Rotational constants A, B, C (GHz): 3.78562, 0.77012, 0.67184
Dipole moment mu (Debye): 2.0743
Isotropic polarizability alpha (Bohr^3): 80.96
HOMO energy (Hartree): -0.2252
LUMO energy (Hartree): -0.0243
HOMO-LUMO gap (Hartree): 0.2008
Electronic spatial extent r2 (Bohr^2): 1732.8567
Zero-point vibrational energy (Hartree): 0.18018
Internal energy at 0 K (Hartree): -424.229279
Internal energy at 298.15 K (Hartree): -424.219236
Enthalpy at 298.15 K (Hartree): -424.218292
Free energy at 298.15 K (Hartree): -424.265545
Heat capacity at 298.15 K (cal/mol K): 35.559
Atomization energy at 0 K (kcal/mol): -1988.8527524691
Atomization energy at 298.15 K (kcal/mol): -2001.2146797691
Atomization enthalpy at 298.15 K (kcal/mol): -2013.069579797
Atomization free energy at 298.15 K (kcal/mol): -1848.728110242