Molecule SMILES: c1[nH]nc(n1)N
Rotational constants A, B, C (GHz): 9.53874, 3.86975, 2.76025
Dipole moment mu (Debye): 1.9435
Isotropic polarizability alpha (Bohr^3): 43.5
HOMO energy (Hartree): -0.2143
LUMO energy (Hartree): 0.0189
HOMO-LUMO gap (Hartree): 0.2332
Electronic spatial extent r2 (Bohr^2): 443.4355
Zero-point vibrational energy (Hartree): 0.076774
Internal energy at 0 K (Hartree): -297.555801
Internal energy at 298.15 K (Hartree): -297.550925
Enthalpy at 298.15 K (Hartree): -297.549981
Free energy at 298.15 K (Hartree): -297.583688
Heat capacity at 298.15 K (cal/mol K): 17.915
Atomization energy at 0 K (kcal/mol): -957.403658989
Atomization energy at 298.15 K (kcal/mol): -963.230707563
Atomization enthalpy at 298.15 K (kcal/mol): -968.564534063
Atomization free energy at 298.15 K (kcal/mol): -892.165940822