Molecule SMILES: CNc1nc(no1)O
Rotational constants A, B, C (GHz): 7.20267, 1.33995, 1.13944
Dipole moment mu (Debye): 4.696
Isotropic polarizability alpha (Bohr^3): 56.89
HOMO energy (Hartree): -0.2279
LUMO energy (Hartree): 0.0198
HOMO-LUMO gap (Hartree): 0.2477
Electronic spatial extent r2 (Bohr^2): 982.8719
Zero-point vibrational energy (Hartree): 0.096394
Internal energy at 0 K (Hartree): -431.925215
Internal energy at 298.15 K (Hartree): -431.917781
Enthalpy at 298.15 K (Hartree): -431.916837
Free energy at 298.15 K (Hartree): -431.95718
Heat capacity at 298.15 K (cal/mol K): 26.195
Atomization energy at 0 K (kcal/mol): -1256.770632637
Atomization energy at 298.15 K (kcal/mol): -1263.65879893
Atomization enthalpy at 298.15 K (kcal/mol): -1270.770358427
Atomization free energy at 298.15 K (kcal/mol): -1168.948238051