Molecule SMILES: Cn1c(c(nn1)N)N
Rotational constants A, B, C (GHz): 3.52023, 2.05876, 1.32173
Dipole moment mu (Debye): 3.9318
Isotropic polarizability alpha (Bohr^3): 64.49
HOMO energy (Hartree): -0.2087
LUMO energy (Hartree): 0.0186
HOMO-LUMO gap (Hartree): 0.2273
Electronic spatial extent r2 (Bohr^2): 892.4661
Zero-point vibrational energy (Hartree): 0.120498
Internal energy at 0 K (Hartree): -392.154407
Internal energy at 298.15 K (Hartree): -392.146234
Enthalpy at 298.15 K (Hartree): -392.145289
Free energy at 298.15 K (Hartree): -392.186906
Heat capacity at 298.15 K (cal/mol K): 28.971
Atomization energy at 0 K (kcal/mol): -1376.048798375
Atomization energy at 298.15 K (kcal/mol): -1384.250341005
Atomization enthalpy at 298.15 K (kcal/mol): -1392.547265003
Atomization free energy at 298.15 K (kcal/mol): -1275.086365329