Molecule SMILES: CNc1cc(=O)cn[nH]1
Rotational constants A, B, C (GHz): 3.83625, 1.14489, 0.8898
Dipole moment mu (Debye): 7.35
Isotropic polarizability alpha (Bohr^3): 77.77
HOMO energy (Hartree): -0.2118
LUMO energy (Hartree): -0.0262
HOMO-LUMO gap (Hartree): 0.1856
Electronic spatial extent r2 (Bohr^2): 1253.3755
Zero-point vibrational energy (Hartree): 0.126064
Internal energy at 0 K (Hartree): -434.08886
Internal energy at 298.15 K (Hartree): -434.080523
Enthalpy at 298.15 K (Hartree): -434.079579
Free energy at 298.15 K (Hartree): -434.12201
Heat capacity at 298.15 K (cal/mol K): 30.682
Atomization energy at 0 K (kcal/mol): -1591.9445248431
Atomization energy at 298.15 K (kcal/mol): -1600.9329637591
Atomization enthalpy at 298.15 K (kcal/mol): -1609.822883762
Atomization free energy at 298.15 K (kcal/mol): -1482.623671917