Molecule SMILES: c1c(onn1)N(=O)=O
Rotational constants A, B, C (GHz): 5.76481, 1.72004, 1.32477
Dipole moment mu (Debye): 1.7786
Isotropic polarizability alpha (Bohr^3): 49.65
HOMO energy (Hartree): -0.3229
LUMO energy (Hartree): -0.1303
HOMO-LUMO gap (Hartree): 0.1926
Electronic spatial extent r2 (Bohr^2): 792.716
Zero-point vibrational energy (Hartree): 0.047835
Internal energy at 0 K (Hartree): -466.527948
Internal energy at 298.15 K (Hartree): -466.521971
Enthalpy at 298.15 K (Hartree): -466.521026
Free energy at 298.15 K (Hartree): -466.558835
Heat capacity at 298.15 K (cal/mol K): 20.424
Atomization energy at 0 K (kcal/mol): -871.491401799
Atomization energy at 298.15 K (kcal/mol): -875.73901022
Atomization enthalpy at 298.15 K (kcal/mol): -880.477958188
Atomization free energy at 298.15 K (kcal/mol): -809.478452383