Molecule SMILES: C#CCCn1cncn1
Rotational constants A, B, C (GHz): 7.02955, 0.76185, 0.71902
Dipole moment mu (Debye): 2.611
Isotropic polarizability alpha (Bohr^3): 76.56
HOMO energy (Hartree): -0.2646
LUMO energy (Hartree): 0.0023
HOMO-LUMO gap (Hartree): 0.2669
Electronic spatial extent r2 (Bohr^2): 1509.4325
Zero-point vibrational energy (Hartree): 0.125608
Internal energy at 0 K (Hartree): -396.919425
Internal energy at 298.15 K (Hartree): -396.911196
Enthalpy at 298.15 K (Hartree): -396.910252
Free energy at 298.15 K (Hartree): -396.95345
Heat capacity at 298.15 K (cal/mol K): 29.364
Atomization energy at 0 K (kcal/mol): -1622.298390191
Atomization energy at 298.15 K (kcal/mol): -1631.3552275881
Atomization enthalpy at 298.15 K (kcal/mol): -1640.245147591
Atomization free energy at 298.15 K (kcal/mol): -1513.782631312