Molecule SMILES: CC1=NCC2C(C#C)N12
Rotational constants A, B, C (GHz): 2.28572, 1.73088, 1.43157
Dipole moment mu (Debye): 1.2756
Isotropic polarizability alpha (Bohr^3): 78.69
HOMO energy (Hartree): -0.2346
LUMO energy (Hartree): 0.0005
HOMO-LUMO gap (Hartree): 0.235
Electronic spatial extent r2 (Bohr^2): 1003.5566
Zero-point vibrational energy (Hartree): 0.135514
Internal energy at 0 K (Hartree): -380.82765
Internal energy at 298.15 K (Hartree): -380.819452
Enthalpy at 298.15 K (Hartree): -380.818508
Free energy at 298.15 K (Hartree): -380.860269
Heat capacity at 298.15 K (cal/mol K): 31.185
Atomization energy at 0 K (kcal/mol): -1713.31292306
Atomization energy at 298.15 K (kcal/mol): -1723.2783934891
Atomization enthalpy at 298.15 K (kcal/mol): -1732.761309497
Atomization free energy at 298.15 K (kcal/mol): -1597.5375125601