Molecule SMILES: N1=C2C3C4C1C4C1C3N21
Rotational constants A, B, C (GHz): 3.3796, 2.495, 2.22594
Dipole moment mu (Debye): 3.827
Isotropic polarizability alpha (Bohr^3): 70.69
HOMO energy (Hartree): -0.211
LUMO energy (Hartree): -0.0464
HOMO-LUMO gap (Hartree): 0.1646
Electronic spatial extent r2 (Bohr^2): 699.0885
Zero-point vibrational energy (Hartree): 0.1149
Internal energy at 0 K (Hartree): -379.558782
Internal energy at 298.15 K (Hartree): -379.553435
Enthalpy at 298.15 K (Hartree): -379.552491
Free energy at 298.15 K (Hartree): -379.587973
Heat capacity at 298.15 K (cal/mol K): 23.605
Atomization energy at 0 K (kcal/mol): -1544.938453162
Atomization energy at 298.15 K (kcal/mol): -1554.915846262
Atomization enthalpy at 298.15 K (kcal/mol): -1563.21277026
Atomization free energy at 298.15 K (kcal/mol): -1440.382903582