Molecule SMILES: CCn1c(=NC)[nH]nn1
Rotational constants A, B, C (GHz): 2.16324, 1.59243, 0.98851
Dipole moment mu (Debye): 1.0825
Isotropic polarizability alpha (Bohr^3): 76.99
HOMO energy (Hartree): -0.2072
LUMO energy (Hartree): -0.0129
HOMO-LUMO gap (Hartree): 0.1942
Electronic spatial extent r2 (Bohr^2): 1219.0262
Zero-point vibrational energy (Hartree): 0.147117
Internal energy at 0 K (Hartree): -431.419471
Internal energy at 298.15 K (Hartree): -431.409864
Enthalpy at 298.15 K (Hartree): -431.40892
Free energy at 298.15 K (Hartree): -431.454992
Heat capacity at 298.15 K (cal/mol K): 33.052
Atomization energy at 0 K (kcal/mol): -1638.188173089
Atomization energy at 298.15 K (kcal/mol): -1648.156153554
Atomization enthalpy at 298.15 K (kcal/mol): -1658.232065567
Atomization free energy at 298.15 K (kcal/mol): -1516.623992064