Molecule SMILES: c1(c(noc1N)N)N
Rotational constants A, B, C (GHz): 3.42591, 2.04112, 1.29339
Dipole moment mu (Debye): 2.509
Isotropic polarizability alpha (Bohr^3): 61.19
HOMO energy (Hartree): -0.2055
LUMO energy (Hartree): 0.0155
HOMO-LUMO gap (Hartree): 0.221
Electronic spatial extent r2 (Bohr^2): 885.4813
Zero-point vibrational energy (Hartree): 0.108795
Internal energy at 0 K (Hartree): -412.025406
Internal energy at 298.15 K (Hartree): -412.017459
Enthalpy at 298.15 K (Hartree): -412.016515
Free energy at 298.15 K (Hartree): -412.057575
Heat capacity at 298.15 K (cal/mol K): 29.06
Atomization energy at 0 K (kcal/mol): -1307.370448361
Atomization energy at 298.15 K (kcal/mol): -1314.825255281
Atomization enthalpy at 298.15 K (kcal/mol): -1322.529810783
Atomization free energy at 298.15 K (kcal/mol): -1212.938501478