Molecule SMILES: CNc1c[nH]nc1C=O
Rotational constants A, B, C (GHz): 2.64328, 1.3065, 0.88075
Dipole moment mu (Debye): 6.0366
Isotropic polarizability alpha (Bohr^3): 76.59
HOMO energy (Hartree): -0.2094
LUMO energy (Hartree): -0.0415
HOMO-LUMO gap (Hartree): 0.1679
Electronic spatial extent r2 (Bohr^2): 1259.8138
Zero-point vibrational energy (Hartree): 0.125413
Internal energy at 0 K (Hartree): -434.082606
Internal energy at 298.15 K (Hartree): -434.074103
Enthalpy at 298.15 K (Hartree): -434.073159
Free energy at 298.15 K (Hartree): -434.116036
Heat capacity at 298.15 K (cal/mol K): 30.662
Atomization energy at 0 K (kcal/mol): -1588.020083557
Atomization energy at 298.15 K (kcal/mol): -1596.904355979
Atomization enthalpy at 298.15 K (kcal/mol): -1605.794275982
Atomization free energy at 298.15 K (kcal/mol): -1478.874933151