Molecule SMILES: CNc1c(=O)cc[nH]n1
Rotational constants A, B, C (GHz): 2.69506, 1.57371, 0.99974
Dipole moment mu (Debye): 3.7846
Isotropic polarizability alpha (Bohr^3): 78.34
HOMO energy (Hartree): -0.1978
LUMO energy (Hartree): -0.0217
HOMO-LUMO gap (Hartree): 0.1761
Electronic spatial extent r2 (Bohr^2): 1137.2042
Zero-point vibrational energy (Hartree): 0.126541
Internal energy at 0 K (Hartree): -434.104957
Internal energy at 298.15 K (Hartree): -434.096682
Enthalpy at 298.15 K (Hartree): -434.095738
Free energy at 298.15 K (Hartree): -434.138333
Heat capacity at 298.15 K (cal/mol K): 30.278
Atomization energy at 0 K (kcal/mol): -1602.045537216
Atomization energy at 298.15 K (kcal/mol): -1611.07288169
Atomization enthalpy at 298.15 K (kcal/mol): -1619.962801693
Atomization free energy at 298.15 K (kcal/mol): -1492.866501324