Molecule SMILES: C1c2c(nno2)NC1=O
Rotational constants A, B, C (GHz): 5.12387, 1.31171, 1.05119
Dipole moment mu (Debye): 1.214
Isotropic polarizability alpha (Bohr^3): 61.96
HOMO energy (Hartree): -0.2394
LUMO energy (Hartree): -0.0574
HOMO-LUMO gap (Hartree): 0.182
Electronic spatial extent r2 (Bohr^2): 1009.5625
Zero-point vibrational energy (Hartree): 0.078198
Internal energy at 0 K (Hartree): -468.801873
Internal energy at 298.15 K (Hartree): -468.795125
Enthalpy at 298.15 K (Hartree): -468.794181
Free energy at 298.15 K (Hartree): -468.833247
Heat capacity at 298.15 K (cal/mol K): 25.143
Atomization energy at 0 K (kcal/mol): -1275.866986525
Atomization energy at 298.15 K (kcal/mol): -1282.297698757
Atomization enthalpy at 298.15 K (kcal/mol): -1288.81563474
Atomization free energy at 298.15 K (kcal/mol): -1191.917577487