Molecule SMILES: CCCC1OCC=C1
Rotational constants A, B, C (GHz): 5.35492, 1.06733, 0.96461
Dipole moment mu (Debye): 1.3755
Isotropic polarizability alpha (Bohr^3): 77.58
HOMO energy (Hartree): -0.2294
LUMO energy (Hartree): 0.0187
HOMO-LUMO gap (Hartree): 0.2481
Electronic spatial extent r2 (Bohr^2): 1274.0221
Zero-point vibrational energy (Hartree): 0.176952
Internal energy at 0 K (Hartree): -349.014953
Internal energy at 298.15 K (Hartree): -349.006448
Enthalpy at 298.15 K (Hartree): -349.005504
Free energy at 298.15 K (Hartree): -349.048603
Heat capacity at 298.15 K (cal/mol K): 30.941
Atomization energy at 0 K (kcal/mol): -1894.885162246
Atomization energy at 298.15 K (kcal/mol): -1907.323645644
Atomization enthalpy at 298.15 K (kcal/mol): -1918.586177176
Atomization free energy at 298.15 K (kcal/mol): -1762.5020985521