Molecule SMILES: c1c2c(cno2)oc1N
Rotational constants A, B, C (GHz): 5.43234, 1.29594, 1.04734
Dipole moment mu (Debye): 5.1731
Isotropic polarizability alpha (Bohr^3): 69.18
HOMO energy (Hartree): -0.2008
LUMO energy (Hartree): -0.0098
HOMO-LUMO gap (Hartree): 0.1909
Electronic spatial extent r2 (Bohr^2): 1040.7121
Zero-point vibrational energy (Hartree): 0.091476
Internal energy at 0 K (Hartree): -452.732651
Internal energy at 298.15 K (Hartree): -452.725977
Enthalpy at 298.15 K (Hartree): -452.725033
Free energy at 298.15 K (Hartree): -452.763567
Heat capacity at 298.15 K (cal/mol K): 25.972
Atomization energy at 0 K (kcal/mol): -1381.033729871
Atomization energy at 298.15 K (kcal/mol): -1388.400058022
Atomization enthalpy at 298.15 K (kcal/mol): -1395.51099001
Atomization free energy at 298.15 K (kcal/mol): -1290.419547744