Molecule SMILES: OC1CCCCOC1=O
Rotational constants A, B, C (GHz): 2.42155, 1.63071, 1.17589
Dipole moment mu (Debye): 2.8173
Isotropic polarizability alpha (Bohr^3): 70.65
HOMO energy (Hartree): -0.2673
LUMO energy (Hartree): -0.0169
HOMO-LUMO gap (Hartree): 0.2504
Electronic spatial extent r2 (Bohr^2): 1085.7921
Zero-point vibrational energy (Hartree): 0.160446
Internal energy at 0 K (Hartree): -460.197818
Internal energy at 298.15 K (Hartree): -460.189525
Enthalpy at 298.15 K (Hartree): -460.18858
Free energy at 298.15 K (Hartree): -460.230714
Heat capacity at 298.15 K (cal/mol K): 31.932
Atomization energy at 0 K (kcal/mol): -1832.7774589711
Atomization energy at 298.15 K (kcal/mol): -1844.459794024
Atomization enthalpy at 298.15 K (kcal/mol): -1855.128074533
Atomization free energy at 298.15 K (kcal/mol): -1703.653049514