Molecule SMILES: CCCC1OCC(C)=C1
Rotational constants A, B, C (GHz): 4.48525, 0.74698, 0.69454
Dipole moment mu (Debye): 1.659
Isotropic polarizability alpha (Bohr^3): 90.18
HOMO energy (Hartree): -0.2246
LUMO energy (Hartree): 0.0244
HOMO-LUMO gap (Hartree): 0.2489
Electronic spatial extent r2 (Bohr^2): 1754.1473
Zero-point vibrational energy (Hartree): 0.204521
Internal energy at 0 K (Hartree): -388.31172
Internal energy at 298.15 K (Hartree): -388.301532
Enthalpy at 298.15 K (Hartree): -388.300588
Free energy at 298.15 K (Hartree): -388.347534
Heat capacity at 298.15 K (cal/mol K): 36.904
Atomization energy at 0 K (kcal/mol): -2176.918454787
Atomization energy at 298.15 K (kcal/mol): -2190.9671262791
Atomization enthalpy at 298.15 K (kcal/mol): -2204.008018317
Atomization free energy at 298.15 K (kcal/mol): -2023.395240392