Molecule SMILES: Cc1c[nH]ncc1=NO
Rotational constants A, B, C (GHz): 2.44265, 1.60367, 0.97384
Dipole moment mu (Debye): 2.7537
Isotropic polarizability alpha (Bohr^3): 80.78
HOMO energy (Hartree): -0.1835
LUMO energy (Hartree): -0.0247
HOMO-LUMO gap (Hartree): 0.1589
Electronic spatial extent r2 (Bohr^2): 1150.6729
Zero-point vibrational energy (Hartree): 0.125318
Internal energy at 0 K (Hartree): -434.036527
Internal energy at 298.15 K (Hartree): -434.028246
Enthalpy at 298.15 K (Hartree): -434.027302
Free energy at 298.15 K (Hartree): -434.069167
Heat capacity at 298.15 K (cal/mol K): 31.245
Atomization energy at 0 K (kcal/mol): -1559.105096346
Atomization energy at 298.15 K (kcal/mol): -1568.1286757661
Atomization enthalpy at 298.15 K (kcal/mol): -1577.018595769
Atomization free energy at 298.15 K (kcal/mol): -1449.46421383