Molecule SMILES: OCC1CCC(O)C=C1
Rotational constants A, B, C (GHz): 3.42866, 0.96722, 0.86208
Dipole moment mu (Debye): 2.3995
Isotropic polarizability alpha (Bohr^3): 80.71
HOMO energy (Hartree): -0.2458
LUMO energy (Hartree): 0.014
HOMO-LUMO gap (Hartree): 0.2599
Electronic spatial extent r2 (Bohr^2): 1396.5227
Zero-point vibrational energy (Hartree): 0.18332
Internal energy at 0 K (Hartree): -424.234658
Internal energy at 298.15 K (Hartree): -424.225415
Enthalpy at 298.15 K (Hartree): -424.224471
Free energy at 298.15 K (Hartree): -424.268657
Heat capacity at 298.15 K (cal/mol K): 35.128
Atomization energy at 0 K (kcal/mol): -1992.2281233801
Atomization energy at 298.15 K (kcal/mol): -2005.09205788
Atomization enthalpy at 298.15 K (kcal/mol): -2016.946957908
Atomization free energy at 298.15 K (kcal/mol): -1850.68091825