Molecule SMILES: c1nc2c(o1)non2
Rotational constants A, B, C (GHz): 5.62892, 2.39947, 1.68233
Dipole moment mu (Debye): 3.6125
Isotropic polarizability alpha (Bohr^3): 49.65
HOMO energy (Hartree): -0.3037
LUMO energy (Hartree): -0.0861
HOMO-LUMO gap (Hartree): 0.2177
Electronic spatial extent r2 (Bohr^2): 650.702
Zero-point vibrational energy (Hartree): 0.050979
Internal energy at 0 K (Hartree): -429.457388
Internal energy at 298.15 K (Hartree): -429.452638
Enthalpy at 298.15 K (Hartree): -429.451693
Free energy at 298.15 K (Hartree): -429.486266
Heat capacity at 298.15 K (cal/mol K): 17.962
Atomization energy at 0 K (kcal/mol): -963.890219522
Atomization energy at 298.15 K (kcal/mol): -968.908408995
Atomization enthalpy at 298.15 K (kcal/mol): -973.647356963
Atomization free energy at 298.15 K (kcal/mol): -900.872628197