Molecule SMILES: C1C2NC1C1=NNC=C21
Rotational constants A, B, C (GHz): 4.16976, 1.59047, 1.38578
Dipole moment mu (Debye): 2.4322
Isotropic polarizability alpha (Bohr^3): 74.45
HOMO energy (Hartree): -0.2134
LUMO energy (Hartree): 0.0241
HOMO-LUMO gap (Hartree): 0.2374
Electronic spatial extent r2 (Bohr^2): 922.005
Zero-point vibrational energy (Hartree): 0.12989
Internal energy at 0 K (Hartree): -396.887264
Internal energy at 298.15 K (Hartree): -396.881201
Enthalpy at 298.15 K (Hartree): -396.880257
Free energy at 298.15 K (Hartree): -396.91749
Heat capacity at 298.15 K (cal/mol K): 25.239
Atomization energy at 0 K (kcal/mol): -1602.117073242
Atomization energy at 298.15 K (kcal/mol): -1612.533095133
Atomization enthalpy at 298.15 K (kcal/mol): -1621.423015136
Atomization free energy at 298.15 K (kcal/mol): -1491.217407672