Molecule SMILES: CNc1cc(no1)C=O
Rotational constants A, B, C (GHz): 5.85908, 0.89277, 0.78027
Dipole moment mu (Debye): 4.7914
Isotropic polarizability alpha (Bohr^3): 72.94
HOMO energy (Hartree): -0.2216
LUMO energy (Hartree): -0.0582
HOMO-LUMO gap (Hartree): 0.1635
Electronic spatial extent r2 (Bohr^2): 1393.4014
Zero-point vibrational energy (Hartree): 0.112158
Internal energy at 0 K (Hartree): -453.945477
Internal energy at 298.15 K (Hartree): -453.936936
Enthalpy at 298.15 K (Hartree): -453.935991
Free energy at 298.15 K (Hartree): -453.979227
Heat capacity at 298.15 K (cal/mol K): 29.925
Atomization energy at 0 K (kcal/mol): -1514.241340391
Atomization energy at 298.15 K (kcal/mol): -1522.213214727
Atomization enthalpy at 298.15 K (kcal/mol): -1530.509511216
Atomization free energy at 298.15 K (kcal/mol): -1412.034556998