Molecule SMILES: CCC#CCCCOC
Rotational constants A, B, C (GHz): 6.93737, 0.39276, 0.38638
Dipole moment mu (Debye): 0.906
Isotropic polarizability alpha (Bohr^3): 93.81
HOMO energy (Hartree): -0.241
LUMO energy (Hartree): 0.062
HOMO-LUMO gap (Hartree): 0.303
Electronic spatial extent r2 (Bohr^2): 2899.3517
Zero-point vibrational energy (Hartree): 0.202948
Internal energy at 0 K (Hartree): -388.262624
Internal energy at 298.15 K (Hartree): -388.25084
Enthalpy at 298.15 K (Hartree): -388.249896
Free energy at 298.15 K (Hartree): -388.302875
Heat capacity at 298.15 K (cal/mol K): 39.644
Atomization energy at 0 K (kcal/mol): -2146.1102729231
Atomization energy at 298.15 K (kcal/mol): -2159.1574400511
Atomization enthalpy at 298.15 K (kcal/mol): -2172.198332089
Atomization free energy at 298.15 K (kcal/mol): -1995.371315961