Molecule SMILES: CN=C1C=CN=NN1C
Rotational constants A, B, C (GHz): 2.7232, 1.57736, 1.01142
Dipole moment mu (Debye): 1.8491
Isotropic polarizability alpha (Bohr^3): 82.31
HOMO energy (Hartree): -0.2215
LUMO energy (Hartree): -0.0673
HOMO-LUMO gap (Hartree): 0.1542
Electronic spatial extent r2 (Bohr^2): 1148.4187
Zero-point vibrational energy (Hartree): 0.136345
Internal energy at 0 K (Hartree): -414.164831
Internal energy at 298.15 K (Hartree): -414.156344
Enthalpy at 298.15 K (Hartree): -414.1554
Free energy at 298.15 K (Hartree): -414.198129
Heat capacity at 298.15 K (cal/mol K): 30.747
Atomization energy at 0 K (kcal/mol): -1627.346072587
Atomization energy at 298.15 K (kcal/mol): -1637.128937897
Atomization enthalpy at 298.15 K (kcal/mol): -1646.611853905
Atomization free energy at 298.15 K (kcal/mol): -1511.38052686