Molecule SMILES: c1(n[nH]c2n1nnn2)N
Rotational constants A, B, C (GHz): 3.58043, 1.81557, 1.20606
Dipole moment mu (Debye): 5.2135
Isotropic polarizability alpha (Bohr^3): 61.35
HOMO energy (Hartree): -0.2357
LUMO energy (Hartree): -0.0267
HOMO-LUMO gap (Hartree): 0.209
Electronic spatial extent r2 (Bohr^2): 906.6166
Zero-point vibrational energy (Hartree): 0.080523
Internal energy at 0 K (Hartree): -461.127811
Internal energy at 298.15 K (Hartree): -461.120965
Enthalpy at 298.15 K (Hartree): -461.120021
Free energy at 298.15 K (Hartree): -461.159053
Heat capacity at 298.15 K (cal/mol K): 25.295
Atomization energy at 0 K (kcal/mol): -1158.645795289
Atomization energy at 298.15 K (kcal/mol): -1165.013756621
Atomization enthalpy at 298.15 K (kcal/mol): -1171.531692604
Atomization free energy at 298.15 K (kcal/mol): -1073.893174731