Molecule SMILES: CNc1c(nno1)C=O
Rotational constants A, B, C (GHz): 2.64376, 1.22399, 0.8449
Dipole moment mu (Debye): 6.9849
Isotropic polarizability alpha (Bohr^3): 75.63
HOMO energy (Hartree): -0.253
LUMO energy (Hartree): -0.0703
HOMO-LUMO gap (Hartree): 0.1828
Electronic spatial extent r2 (Bohr^2): 1281.5972
Zero-point vibrational energy (Hartree): 0.096021
Internal energy at 0 K (Hartree): -469.963785
Internal energy at 298.15 K (Hartree): -469.956392
Enthalpy at 298.15 K (Hartree): -469.955448
Free energy at 298.15 K (Hartree): -469.995542
Heat capacity at 298.15 K (cal/mol K): 28.811
Atomization energy at 0 K (kcal/mol): -1377.125603819
Atomization energy at 298.15 K (kcal/mol): -1384.928678234
Atomization enthalpy at 298.15 K (kcal/mol): -1392.632606227
Atomization free energy at 298.15 K (kcal/mol): -1280.045568956