Molecule SMILES: C1C2NC1C1=C2NN=C1
Rotational constants A, B, C (GHz): 4.22244, 1.55443, 1.3645
Dipole moment mu (Debye): 1.7541
Isotropic polarizability alpha (Bohr^3): 73.96
HOMO energy (Hartree): -0.2073
LUMO energy (Hartree): 0.0197
HOMO-LUMO gap (Hartree): 0.227
Electronic spatial extent r2 (Bohr^2): 931.2822
Zero-point vibrational energy (Hartree): 0.130308
Internal energy at 0 K (Hartree): -396.879585
Internal energy at 298.15 K (Hartree): -396.873601
Enthalpy at 298.15 K (Hartree): -396.872657
Free energy at 298.15 K (Hartree): -396.909889
Heat capacity at 298.15 K (cal/mol K): 24.776
Atomization energy at 0 K (kcal/mol): -1597.2984316311
Atomization energy at 298.15 K (kcal/mol): -1607.7640267331
Atomization enthalpy at 298.15 K (kcal/mol): -1616.653946736
Atomization free energy at 298.15 K (kcal/mol): -1486.4477117631