Molecule SMILES: CN=C1C(C)N=CN1C
Rotational constants A, B, C (GHz): 2.25202, 1.60971, 1.00489
Dipole moment mu (Debye): 3.4342
Isotropic polarizability alpha (Bohr^3): 84.3
HOMO energy (Hartree): -0.2148
LUMO energy (Hartree): 0.0001
HOMO-LUMO gap (Hartree): 0.2149
Electronic spatial extent r2 (Bohr^2): 1225.4456
Zero-point vibrational energy (Hartree): 0.17074
Internal energy at 0 K (Hartree): -399.347769
Internal energy at 298.15 K (Hartree): -399.337993
Enthalpy at 298.15 K (Hartree): -399.337049
Free energy at 298.15 K (Hartree): -399.382902
Heat capacity at 298.15 K (cal/mol K): 34.638
Atomization energy at 0 K (kcal/mol): -1890.402865459
Atomization energy at 298.15 K (kcal/mol): -1902.043157409
Atomization enthalpy at 298.15 K (kcal/mol): -1913.305061432
Atomization free energy at 298.15 K (kcal/mol): -1755.840463008