Molecule SMILES: OCC1CCCC=C1
Rotational constants A, B, C (GHz): 4.20534, 1.34718, 1.09165
Dipole moment mu (Debye): 1.4286
Isotropic polarizability alpha (Bohr^3): 76.92
HOMO energy (Hartree): -0.2329
LUMO energy (Hartree): 0.032
HOMO-LUMO gap (Hartree): 0.2648
Electronic spatial extent r2 (Bohr^2): 1116.4072
Zero-point vibrational energy (Hartree): 0.178835
Internal energy at 0 K (Hartree): -349.020029
Internal energy at 298.15 K (Hartree): -349.011985
Enthalpy at 298.15 K (Hartree): -349.01104
Free energy at 298.15 K (Hartree): -349.052371
Heat capacity at 298.15 K (cal/mol K): 30.745
Atomization energy at 0 K (kcal/mol): -1898.0703979301
Atomization energy at 298.15 K (kcal/mol): -1910.798162977
Atomization enthalpy at 298.15 K (kcal/mol): -1922.060067
Atomization free energy at 298.15 K (kcal/mol): -1764.8665524641