Molecule SMILES: c1c2n(nn1)CC(=N2)N
Rotational constants A, B, C (GHz): 5.32828, 1.32125, 1.06632
Dipole moment mu (Debye): 7.0913
Isotropic polarizability alpha (Bohr^3): 71.79
HOMO energy (Hartree): -0.2184
LUMO energy (Hartree): -0.0298
HOMO-LUMO gap (Hartree): 0.1886
Electronic spatial extent r2 (Bohr^2): 1039.3886
Zero-point vibrational energy (Hartree): 0.104464
Internal energy at 0 K (Hartree): -429.055431
Internal energy at 298.15 K (Hartree): -429.04865
Enthalpy at 298.15 K (Hartree): -429.047706
Free energy at 298.15 K (Hartree): -429.086482
Heat capacity at 298.15 K (cal/mol K): 26.169
Atomization energy at 0 K (kcal/mol): -1410.435036557
Atomization energy at 298.15 K (kcal/mol): -1418.62214648
Atomization enthalpy at 298.15 K (kcal/mol): -1426.326074473
Atomization free energy at 298.15 K (kcal/mol): -1312.807813846