Molecule SMILES: OCC(O)C1CCC=C1
Rotational constants A, B, C (GHz): 3.87635, 0.90957, 0.86827
Dipole moment mu (Debye): 2.9051
Isotropic polarizability alpha (Bohr^3): 80.29
HOMO energy (Hartree): -0.2488
LUMO energy (Hartree): 0.0077
HOMO-LUMO gap (Hartree): 0.2565
Electronic spatial extent r2 (Bohr^2): 1415.2146
Zero-point vibrational energy (Hartree): 0.183214
Internal energy at 0 K (Hartree): -424.232795
Internal energy at 298.15 K (Hartree): -424.223599
Enthalpy at 298.15 K (Hartree): -424.222655
Free energy at 298.15 K (Hartree): -424.267305
Heat capacity at 298.15 K (cal/mol K): 34.673
Atomization energy at 0 K (kcal/mol): -1991.0590741131
Atomization energy at 298.15 K (kcal/mol): -2003.952501536
Atomization enthalpy at 298.15 K (kcal/mol): -2015.807401564
Atomization free energy at 298.15 K (kcal/mol): -1849.832526082