Molecule SMILES: C(C=O)c1c(nno1)N
Rotational constants A, B, C (GHz): 3.21236, 1.3381, 0.99279
Dipole moment mu (Debye): 3.211
Isotropic polarizability alpha (Bohr^3): 66.42
HOMO energy (Hartree): -0.2228
LUMO energy (Hartree): -0.0587
HOMO-LUMO gap (Hartree): 0.1641
Electronic spatial extent r2 (Bohr^2): 1107.1173
Zero-point vibrational energy (Hartree): 0.099749
Internal energy at 0 K (Hartree): -469.985156
Internal energy at 298.15 K (Hartree): -469.976871
Enthalpy at 298.15 K (Hartree): -469.975927
Free energy at 298.15 K (Hartree): -470.018774
Heat capacity at 298.15 K (cal/mol K): 29.361
Atomization energy at 0 K (kcal/mol): -1390.5360986581
Atomization energy at 298.15 K (kcal/mol): -1397.7794350451
Atomization enthalpy at 298.15 K (kcal/mol): -1405.4833630381
Atomization free energy at 298.15 K (kcal/mol): -1294.623858044