Molecule SMILES: OCC1CC=CCCO1
Rotational constants A, B, C (GHz): 3.03147, 1.16125, 0.88698
Dipole moment mu (Debye): 2.2944
Isotropic polarizability alpha (Bohr^3): 80.59
HOMO energy (Hartree): -0.2392
LUMO energy (Hartree): 0.0144
HOMO-LUMO gap (Hartree): 0.2536
Electronic spatial extent r2 (Bohr^2): 1328.7468
Zero-point vibrational energy (Hartree): 0.183784
Internal energy at 0 K (Hartree): -424.227018
Internal energy at 298.15 K (Hartree): -424.218194
Enthalpy at 298.15 K (Hartree): -424.21725
Free energy at 298.15 K (Hartree): -424.260676
Heat capacity at 298.15 K (cal/mol K): 33.767
Atomization energy at 0 K (kcal/mol): -1987.4339546201
Atomization energy at 298.15 K (kcal/mol): -2000.5608153911
Atomization enthalpy at 298.15 K (kcal/mol): -2012.415715419
Atomization free energy at 298.15 K (kcal/mol): -1845.6727689211