Molecule SMILES: CN=c1cncncn1
Rotational constants A, B, C (GHz): 3.28806, 1.42704, 1.13818
Dipole moment mu (Debye): 0.3654
Isotropic polarizability alpha (Bohr^3): 78.23
HOMO energy (Hartree): -0.245
LUMO energy (Hartree): -0.0846
HOMO-LUMO gap (Hartree): 0.1604
Electronic spatial extent r2 (Bohr^2): 1067.1787
Zero-point vibrational energy (Hartree): 0.113683
Internal energy at 0 K (Hartree): -412.988959
Internal energy at 298.15 K (Hartree): -412.981132
Enthalpy at 298.15 K (Hartree): -412.980187
Free energy at 298.15 K (Hartree): -413.021695
Heat capacity at 298.15 K (cal/mol K): 28.122
Atomization energy at 0 K (kcal/mol): -1517.327429653
Atomization energy at 298.15 K (kcal/mol): -1525.747345415
Atomization enthalpy at 298.15 K (kcal/mol): -1534.043641904
Atomization free energy at 298.15 K (kcal/mol): -1414.38018564