Molecule SMILES: c1c[nH]c2c1c(n[nH]2)N
Rotational constants A, B, C (GHz): 3.50339, 1.61209, 1.1065
Dipole moment mu (Debye): 3.118
Isotropic polarizability alpha (Bohr^3): 73.73
HOMO energy (Hartree): -0.1827
LUMO energy (Hartree): 0.0375
HOMO-LUMO gap (Hartree): 0.2202
Electronic spatial extent r2 (Bohr^2): 1020.3128
Zero-point vibrational energy (Hartree): 0.116803
Internal energy at 0 K (Hartree): -413.011174
Internal energy at 298.15 K (Hartree): -413.003887
Enthalpy at 298.15 K (Hartree): -413.002942
Free energy at 298.15 K (Hartree): -413.042392
Heat capacity at 298.15 K (cal/mol K): 28.895
Atomization energy at 0 K (kcal/mol): -1531.267542088
Atomization energy at 298.15 K (kcal/mol): -1540.02631271
Atomization enthalpy at 298.15 K (kcal/mol): -1548.322609199
Atomization free energy at 298.15 K (kcal/mol): -1427.367739413