Molecule SMILES: CCCC#CCOCC
Rotational constants A, B, C (GHz): 5.60235, 0.41409, 0.40045
Dipole moment mu (Debye): 0.7707
Isotropic polarizability alpha (Bohr^3): 94.57
HOMO energy (Hartree): -0.2401
LUMO energy (Hartree): 0.0443
HOMO-LUMO gap (Hartree): 0.2844
Electronic spatial extent r2 (Bohr^2): 2847.7134
Zero-point vibrational energy (Hartree): 0.202643
Internal energy at 0 K (Hartree): -388.263368
Internal energy at 298.15 K (Hartree): -388.25167
Enthalpy at 298.15 K (Hartree): -388.250725
Free energy at 298.15 K (Hartree): -388.302631
Heat capacity at 298.15 K (cal/mol K): 39.763
Atomization energy at 0 K (kcal/mol): -2146.5771396191
Atomization energy at 298.15 K (kcal/mol): -2159.6782725211
Atomization enthalpy at 298.15 K (kcal/mol): -2172.71853705
Atomization free energy at 298.15 K (kcal/mol): -1995.2182037651