Molecule SMILES: c1c(nno1)CNC=O
Rotational constants A, B, C (GHz): 3.86885, 1.09903, 0.9231
Dipole moment mu (Debye): 3.3556
Isotropic polarizability alpha (Bohr^3): 63.3
HOMO energy (Hartree): -0.2672
LUMO energy (Hartree): -0.0417
HOMO-LUMO gap (Hartree): 0.2255
Electronic spatial extent r2 (Bohr^2): 1190.6958
Zero-point vibrational energy (Hartree): 0.101165
Internal energy at 0 K (Hartree): -470.003211
Internal energy at 298.15 K (Hartree): -469.995288
Enthalpy at 298.15 K (Hartree): -469.994343
Free energy at 298.15 K (Hartree): -470.036964
Heat capacity at 298.15 K (cal/mol K): 27.654
Atomization energy at 0 K (kcal/mol): -1401.8657736531
Atomization energy at 298.15 K (kcal/mol): -1409.3362682981
Atomization enthalpy at 298.15 K (kcal/mol): -1417.039568782
Atomization free energy at 298.15 K (kcal/mol): -1306.0382467541