Molecule SMILES: CNc1cc(=O)nc[nH]1
Rotational constants A, B, C (GHz): 3.91498, 1.13534, 0.89115
Dipole moment mu (Debye): 9.177
Isotropic polarizability alpha (Bohr^3): 76.64
HOMO energy (Hartree): -0.2129
LUMO energy (Hartree): -0.0106
HOMO-LUMO gap (Hartree): 0.2023
Electronic spatial extent r2 (Bohr^2): 1252.3259
Zero-point vibrational energy (Hartree): 0.126254
Internal energy at 0 K (Hartree): -434.118464
Internal energy at 298.15 K (Hartree): -434.110124
Enthalpy at 298.15 K (Hartree): -434.10918
Free energy at 298.15 K (Hartree): -434.151895
Heat capacity at 298.15 K (cal/mol K): 30.431
Atomization energy at 0 K (kcal/mol): -1610.5213012791
Atomization energy at 298.15 K (kcal/mol): -1619.507857668
Atomization enthalpy at 298.15 K (kcal/mol): -1628.397777671
Atomization free energy at 298.15 K (kcal/mol): -1501.3767783821