Molecule SMILES: CNc1ccnoc1=O
Rotational constants A, B, C (GHz): 3.32562, 1.42905, 1.00579
Dipole moment mu (Debye): 5.9856
Isotropic polarizability alpha (Bohr^3): 75.69
HOMO energy (Hartree): -0.2187
LUMO energy (Hartree): -0.0574
HOMO-LUMO gap (Hartree): 0.1614
Electronic spatial extent r2 (Bohr^2): 1115.5727
Zero-point vibrational energy (Hartree): 0.112724
Internal energy at 0 K (Hartree): -453.949428
Internal energy at 298.15 K (Hartree): -453.941095
Enthalpy at 298.15 K (Hartree): -453.940151
Free energy at 298.15 K (Hartree): -453.983353
Heat capacity at 298.15 K (cal/mol K): 29.704
Atomization energy at 0 K (kcal/mol): -1516.72062845
Atomization energy at 298.15 K (kcal/mol): -1524.823024658
Atomization enthalpy at 298.15 K (kcal/mol): -1533.119948656
Atomization free energy at 298.15 K (kcal/mol): -1414.623659132