Molecule SMILES: CCCCC1CC1C#C
Rotational constants A, B, C (GHz): 3.39561, 0.66344, 0.59127
Dipole moment mu (Debye): 0.8523
Isotropic polarizability alpha (Bohr^3): 93.41
HOMO energy (Hartree): -0.2392
LUMO energy (Hartree): 0.0515
HOMO-LUMO gap (Hartree): 0.2907
Electronic spatial extent r2 (Bohr^2): 1961.0171
Zero-point vibrational energy (Hartree): 0.20366
Internal energy at 0 K (Hartree): -351.120871
Internal energy at 298.15 K (Hartree): -351.110251
Enthalpy at 298.15 K (Hartree): -351.109307
Free energy at 298.15 K (Hartree): -351.157522
Heat capacity at 298.15 K (cal/mol K): 38.888
Atomization energy at 0 K (kcal/mol): -2193.8348424091
Atomization energy at 298.15 K (kcal/mol): -2207.6130575221
Atomization enthalpy at 298.15 K (kcal/mol): -2220.65394956
Atomization free energy at 298.15 K (kcal/mol): -2041.092876719