Molecule SMILES: C#CCCc1cnon1
Rotational constants A, B, C (GHz): 6.95871, 0.71618, 0.68114
Dipole moment mu (Debye): 3.2196
Isotropic polarizability alpha (Bohr^3): 72.96
HOMO energy (Hartree): -0.2756
LUMO energy (Hartree): -0.048
HOMO-LUMO gap (Hartree): 0.2276
Electronic spatial extent r2 (Bohr^2): 1562.501
Zero-point vibrational energy (Hartree): 0.11165
Internal energy at 0 K (Hartree): -416.736361
Internal energy at 298.15 K (Hartree): -416.728091
Enthalpy at 298.15 K (Hartree): -416.727147
Free energy at 298.15 K (Hartree): -416.770731
Heat capacity at 298.15 K (cal/mol K): 29.311
Atomization energy at 0 K (kcal/mol): -1519.69502111
Atomization energy at 298.15 K (kcal/mol): -1527.8375778941
Atomization enthalpy at 298.15 K (kcal/mol): -1536.1345018921
Atomization free energy at 298.15 K (kcal/mol): -1418.1333169691