Molecule SMILES: C#CCNc1[nH]ncn1
Rotational constants A, B, C (GHz): 7.46949, 0.77911, 0.71163
Dipole moment mu (Debye): 3.7819
Isotropic polarizability alpha (Bohr^3): 73.76
HOMO energy (Hartree): -0.2215
LUMO energy (Hartree): 0.0175
HOMO-LUMO gap (Hartree): 0.239
Electronic spatial extent r2 (Bohr^2): 1488.6369
Zero-point vibrational energy (Hartree): 0.113939
Internal energy at 0 K (Hartree): -412.966952
Internal energy at 298.15 K (Hartree): -412.958594
Enthalpy at 298.15 K (Hartree): -412.957649
Free energy at 298.15 K (Hartree): -413.000897
Heat capacity at 298.15 K (cal/mol K): 29.887
Atomization energy at 0 K (kcal/mol): -1503.51783909
Atomization energy at 298.15 K (kcal/mol): -1511.604547573
Atomization enthalpy at 298.15 K (kcal/mol): -1519.900844062
Atomization free energy at 298.15 K (kcal/mol): -1401.329253458