Molecule SMILES: Cn1c(cc(n1)C=O)N
Rotational constants A, B, C (GHz): 3.77145, 1.10984, 0.86371
Dipole moment mu (Debye): 6.6378
Isotropic polarizability alpha (Bohr^3): 77.03
HOMO energy (Hartree): -0.2226
LUMO energy (Hartree): -0.0378
HOMO-LUMO gap (Hartree): 0.1848
Electronic spatial extent r2 (Bohr^2): 1279.6528
Zero-point vibrational energy (Hartree): 0.124824
Internal energy at 0 K (Hartree): -434.094419
Internal energy at 298.15 K (Hartree): -434.085667
Enthalpy at 298.15 K (Hartree): -434.084723
Free energy at 298.15 K (Hartree): -434.128011
Heat capacity at 298.15 K (cal/mol K): 31.259
Atomization energy at 0 K (kcal/mol): -1595.432847374
Atomization energy at 298.15 K (kcal/mol): -1604.160870055
Atomization enthalpy at 298.15 K (kcal/mol): -1613.050790058
Atomization free energy at 298.15 K (kcal/mol): -1486.389353426