Molecule SMILES: N=C(C#C)N1CCN=C1
Rotational constants A, B, C (GHz): 3.35314, 1.25551, 0.92399
Dipole moment mu (Debye): 1.0272
Isotropic polarizability alpha (Bohr^3): 81.38
HOMO energy (Hartree): -0.2313
LUMO energy (Hartree): -0.0345
HOMO-LUMO gap (Hartree): 0.1968
Electronic spatial extent r2 (Bohr^2): 1207.6576
Zero-point vibrational energy (Hartree): 0.125154
Internal energy at 0 K (Hartree): -396.907044
Internal energy at 298.15 K (Hartree): -396.898694
Enthalpy at 298.15 K (Hartree): -396.89775
Free energy at 298.15 K (Hartree): -396.940649
Heat capacity at 298.15 K (cal/mol K): 30.249
Atomization energy at 0 K (kcal/mol): -1614.529201262
Atomization energy at 298.15 K (kcal/mol): -1623.51011007
Atomization enthalpy at 298.15 K (kcal/mol): -1632.400030073
Atomization free energy at 298.15 K (kcal/mol): -1505.749888603