Molecule SMILES: CN1C(=N)CN=C1C
Rotational constants A, B, C (GHz): 3.24313, 2.12854, 1.31678
Dipole moment mu (Debye): 1.4875
Isotropic polarizability alpha (Bohr^3): 71.92
HOMO energy (Hartree): -0.2156
LUMO energy (Hartree): 0.0044
HOMO-LUMO gap (Hartree): 0.22
Electronic spatial extent r2 (Bohr^2): 925.1969
Zero-point vibrational energy (Hartree): 0.142896
Internal energy at 0 K (Hartree): -360.082566
Internal energy at 298.15 K (Hartree): -360.074374
Enthalpy at 298.15 K (Hartree): -360.073429
Free energy at 298.15 K (Hartree): -360.115244
Heat capacity at 298.15 K (cal/mol K): 29.412
Atomization energy at 0 K (kcal/mol): -1628.176266994
Atomization energy at 298.15 K (kcal/mol): -1638.144247459
Atomization enthalpy at 298.15 K (kcal/mol): -1647.627163467
Atomization free energy at 298.15 K (kcal/mol): -1514.571410125