Molecule SMILES: C#CCCc1cnco1
Rotational constants A, B, C (GHz): 6.95405, 0.73376, 0.69182
Dipole moment mu (Debye): 1.3549
Isotropic polarizability alpha (Bohr^3): 77.39
HOMO energy (Hartree): -0.2416
LUMO energy (Hartree): -0.0014
HOMO-LUMO gap (Hartree): 0.2402
Electronic spatial extent r2 (Bohr^2): 1559.8773
Zero-point vibrational energy (Hartree): 0.124353
Internal energy at 0 K (Hartree): -400.749321
Internal energy at 298.15 K (Hartree): -400.740994
Enthalpy at 298.15 K (Hartree): -400.74005
Free energy at 298.15 K (Hartree): -400.783401
Heat capacity at 298.15 K (cal/mol K): 29.971
Atomization energy at 0 K (kcal/mol): -1676.4317090941
Atomization energy at 298.15 K (kcal/mol): -1685.4276781181
Atomization enthalpy at 298.15 K (kcal/mol): -1694.317598121
Atomization free energy at 298.15 K (kcal/mol): -1568.3106533761