Molecule SMILES: CCCCCC#CCO
Rotational constants A, B, C (GHz): 6.70243, 0.37939, 0.37122
Dipole moment mu (Debye): 1.2408
Isotropic polarizability alpha (Bohr^3): 93.45
HOMO energy (Hartree): -0.24
LUMO energy (Hartree): 0.0382
HOMO-LUMO gap (Hartree): 0.2781
Electronic spatial extent r2 (Bohr^2): 2965.6758
Zero-point vibrational energy (Hartree): 0.203028
Internal energy at 0 K (Hartree): -388.26514
Internal energy at 298.15 K (Hartree): -388.253309
Enthalpy at 298.15 K (Hartree): -388.252365
Free energy at 298.15 K (Hartree): -388.30519
Heat capacity at 298.15 K (cal/mol K): 40.187
Atomization energy at 0 K (kcal/mol): -2147.689085567
Atomization energy at 298.15 K (kcal/mol): -2160.7067597721
Atomization enthalpy at 298.15 K (kcal/mol): -2173.74765181
Atomization free energy at 298.15 K (kcal/mol): -1996.8239992961