Molecule SMILES: CCN1C(=N)CN=C1C
Rotational constants A, B, C (GHz): 1.99346, 1.80297, 1.03342
Dipole moment mu (Debye): 1.4676
Isotropic polarizability alpha (Bohr^3): 82.7
HOMO energy (Hartree): -0.2154
LUMO energy (Hartree): 0.0045
HOMO-LUMO gap (Hartree): 0.2198
Electronic spatial extent r2 (Bohr^2): 1200.1288
Zero-point vibrational energy (Hartree): 0.171651
Internal energy at 0 K (Hartree): -399.373266
Internal energy at 298.15 K (Hartree): -399.36399
Enthalpy at 298.15 K (Hartree): -399.363046
Free energy at 298.15 K (Hartree): -399.407464
Heat capacity at 298.15 K (cal/mol K): 34.189
Atomization energy at 0 K (kcal/mol): -1906.402462432
Atomization energy at 298.15 K (kcal/mol): -1918.356508882
Atomization enthalpy at 298.15 K (kcal/mol): -1929.618412905
Atomization free energy at 298.15 K (kcal/mol): -1771.253339066