Molecule SMILES: Cc1nc(no1)C=O
Rotational constants A, B, C (GHz): 7.50661, 1.30737, 1.12122
Dipole moment mu (Debye): 4.4832
Isotropic polarizability alpha (Bohr^3): 58.11
HOMO energy (Hartree): -0.275
LUMO energy (Hartree): -0.0828
HOMO-LUMO gap (Hartree): 0.1922
Electronic spatial extent r2 (Bohr^2): 984.4437
Zero-point vibrational energy (Hartree): 0.082992
Internal energy at 0 K (Hartree): -414.672357
Internal energy at 298.15 K (Hartree): -414.665181
Enthalpy at 298.15 K (Hartree): -414.664237
Free energy at 298.15 K (Hartree): -414.704543
Heat capacity at 298.15 K (cal/mol K): 24.13
Atomization energy at 0 K (kcal/mol): -1247.046753173
Atomization energy at 298.15 K (kcal/mol): -1253.208891553
Atomization enthalpy at 298.15 K (kcal/mol): -1259.727455045
Atomization free energy at 298.15 K (kcal/mol): -1166.356625881