Molecule SMILES: CCCCC#CCOC
Rotational constants A, B, C (GHz): 5.93585, 0.39736, 0.38549
Dipole moment mu (Debye): 0.9048
Isotropic polarizability alpha (Bohr^3): 94.41
HOMO energy (Hartree): -0.2407
LUMO energy (Hartree): 0.0427
HOMO-LUMO gap (Hartree): 0.2833
Electronic spatial extent r2 (Bohr^2): 2922.4948
Zero-point vibrational energy (Hartree): 0.202728
Internal energy at 0 K (Hartree): -388.258005
Internal energy at 298.15 K (Hartree): -388.24626
Enthalpy at 298.15 K (Hartree): -388.245316
Free energy at 298.15 K (Hartree): -388.297998
Heat capacity at 298.15 K (cal/mol K): 39.655
Atomization energy at 0 K (kcal/mol): -2143.2118088521
Atomization energy at 298.15 K (kcal/mol): -2156.2834488311
Atomization enthalpy at 298.15 K (kcal/mol): -2169.324340869
Atomization free energy at 298.15 K (kcal/mol): -1992.3109545681