Molecule SMILES: c1nc2[nH]c(nn2n1)O
Rotational constants A, B, C (GHz): 5.61411, 1.39325, 1.11624
Dipole moment mu (Debye): 4.4218
Isotropic polarizability alpha (Bohr^3): 60.64
HOMO energy (Hartree): -0.2386
LUMO energy (Hartree): 0.0174
HOMO-LUMO gap (Hartree): 0.256
Electronic spatial extent r2 (Bohr^2): 967.3133
Zero-point vibrational energy (Hartree): 0.081516
Internal energy at 0 K (Hartree): -464.996306
Internal energy at 298.15 K (Hartree): -464.990025
Enthalpy at 298.15 K (Hartree): -464.989081
Free energy at 298.15 K (Hartree): -465.026879
Heat capacity at 298.15 K (cal/mol K): 24.062
Atomization energy at 0 K (kcal/mol): -1237.000334083
Atomization energy at 298.15 K (kcal/mol): -1243.723465509
Atomization enthalpy at 298.15 K (kcal/mol): -1250.241401492
Atomization free energy at 298.15 K (kcal/mol): -1152.18810017