Molecule SMILES: Cc1c(nno1)NC=O
Rotational constants A, B, C (GHz): 3.12053, 1.38297, 0.98133
Dipole moment mu (Debye): 2.3734
Isotropic polarizability alpha (Bohr^3): 67.11
HOMO energy (Hartree): -0.2463
LUMO energy (Hartree): -0.0425
HOMO-LUMO gap (Hartree): 0.2039
Electronic spatial extent r2 (Bohr^2): 1114.9467
Zero-point vibrational energy (Hartree): 0.10057
Internal energy at 0 K (Hartree): -470.01306
Internal energy at 298.15 K (Hartree): -470.004972
Enthalpy at 298.15 K (Hartree): -470.004028
Free energy at 298.15 K (Hartree): -470.046888
Heat capacity at 298.15 K (cal/mol K): 28.394
Atomization energy at 0 K (kcal/mol): -1408.046109794
Atomization energy at 298.15 K (kcal/mol): -1415.413065454
Atomization enthalpy at 298.15 K (kcal/mol): -1423.1169934471
Atomization free energy at 298.15 K (kcal/mol): -1312.2656460701