Molecule SMILES: Cc1c(nno1)N(=O)=O
Rotational constants A, B, C (GHz): 2.80099, 1.6531, 1.04623
Dipole moment mu (Debye): 3.9562
Isotropic polarizability alpha (Bohr^3): 61.59
HOMO energy (Hartree): -0.3065
LUMO energy (Hartree): -0.0962
HOMO-LUMO gap (Hartree): 0.2103
Electronic spatial extent r2 (Bohr^2): 1024.3618
Zero-point vibrational energy (Hartree): 0.075251
Internal energy at 0 K (Hartree): -505.837924
Internal energy at 298.15 K (Hartree): -505.830125
Enthalpy at 298.15 K (Hartree): -505.829181
Free energy at 298.15 K (Hartree): -505.87143
Heat capacity at 298.15 K (cal/mol K): 26.658
Atomization energy at 0 K (kcal/mol): -1161.813460721
Atomization energy at 298.15 K (kcal/mol): -1167.584033485
Atomization enthalpy at 298.15 K (kcal/mol): -1174.101969468
Atomization free energy at 298.15 K (kcal/mol): -1078.945877199