Molecule SMILES: CC#CCCCCOC
Rotational constants A, B, C (GHz): 8.30547, 0.38342, 0.37158
Dipole moment mu (Debye): 1.1141
Isotropic polarizability alpha (Bohr^3): 93.4
HOMO energy (Hartree): -0.2411
LUMO energy (Hartree): 0.062
HOMO-LUMO gap (Hartree): 0.3031
Electronic spatial extent r2 (Bohr^2): 2933.9358
Zero-point vibrational energy (Hartree): 0.202511
Internal energy at 0 K (Hartree): -388.263809
Internal energy at 298.15 K (Hartree): -388.251802
Enthalpy at 298.15 K (Hartree): -388.250857
Free energy at 298.15 K (Hartree): -388.303851
Heat capacity at 298.15 K (cal/mol K): 39.84
Atomization energy at 0 K (kcal/mol): -2146.853871088
Atomization energy at 298.15 K (kcal/mol): -2159.7611037091
Atomization enthalpy at 298.15 K (kcal/mol): -2172.801368238
Atomization free energy at 298.15 K (kcal/mol): -1995.9837647451