Molecule SMILES: C1C2NC2C2=C1NN=C2
Rotational constants A, B, C (GHz): 4.047, 1.54264, 1.21404
Dipole moment mu (Debye): 3.1968
Isotropic polarizability alpha (Bohr^3): 74.08
HOMO energy (Hartree): -0.2207
LUMO energy (Hartree): 0.0244
HOMO-LUMO gap (Hartree): 0.2451
Electronic spatial extent r2 (Bohr^2): 983.8403
Zero-point vibrational energy (Hartree): 0.12952
Internal energy at 0 K (Hartree): -396.920853
Internal energy at 298.15 K (Hartree): -396.914568
Enthalpy at 298.15 K (Hartree): -396.913624
Free energy at 298.15 K (Hartree): -396.951381
Heat capacity at 298.15 K (cal/mol K): 25.712
Atomization energy at 0 K (kcal/mol): -1623.1944730431
Atomization energy at 298.15 K (kcal/mol): -1633.471187936
Atomization enthalpy at 298.15 K (kcal/mol): -1642.361107939
Atomization free energy at 298.15 K (kcal/mol): -1512.4843151911