Molecule SMILES: C1C2CN1C1=C2NN=C1
Rotational constants A, B, C (GHz): 4.22852, 1.60721, 1.3964
Dipole moment mu (Debye): 3.6188
Isotropic polarizability alpha (Bohr^3): 74.14
HOMO energy (Hartree): -0.2135
LUMO energy (Hartree): 0.0222
HOMO-LUMO gap (Hartree): 0.2357
Electronic spatial extent r2 (Bohr^2): 916.4586
Zero-point vibrational energy (Hartree): 0.129537
Internal energy at 0 K (Hartree): -396.861123
Internal energy at 298.15 K (Hartree): -396.855146
Enthalpy at 298.15 K (Hartree): -396.854201
Free energy at 298.15 K (Hartree): -396.891409
Heat capacity at 298.15 K (cal/mol K): 24.802
Atomization energy at 0 K (kcal/mol): -1585.7133604731
Atomization energy at 298.15 K (kcal/mol): -1596.183348138
Atomization enthalpy at 298.15 K (kcal/mol): -1605.072640632
Atomization free energy at 298.15 K (kcal/mol): -1474.8513454431