Molecule SMILES: OCC1CCC=CCC1
Rotational constants A, B, C (GHz): 2.9324, 1.07123, 0.83589
Dipole moment mu (Debye): 1.4071
Isotropic polarizability alpha (Bohr^3): 87.18
HOMO energy (Hartree): -0.2331
LUMO energy (Hartree): 0.0255
HOMO-LUMO gap (Hartree): 0.2586
Electronic spatial extent r2 (Bohr^2): 1424.4617
Zero-point vibrational energy (Hartree): 0.207365
Internal energy at 0 K (Hartree): -388.300972
Internal energy at 298.15 K (Hartree): -388.291618
Enthalpy at 298.15 K (Hartree): -388.290673
Free energy at 298.15 K (Hartree): -388.335252
Heat capacity at 298.15 K (cal/mol K): 35.714
Atomization energy at 0 K (kcal/mol): -2170.1739880551
Atomization energy at 298.15 K (kcal/mol): -2184.7460020531
Atomization enthalpy at 298.15 K (kcal/mol): -2197.786266582
Atomization free energy at 298.15 K (kcal/mol): -2015.688174854