Molecule SMILES: CNc1ccn(c1)C=O
Rotational constants A, B, C (GHz): 6.39428, 0.85117, 0.75945
Dipole moment mu (Debye): 3.7921
Isotropic polarizability alpha (Bohr^3): 82.63
HOMO energy (Hartree): -0.1903
LUMO energy (Hartree): -0.0275
HOMO-LUMO gap (Hartree): 0.1628
Electronic spatial extent r2 (Bohr^2): 1454.89
Zero-point vibrational energy (Hartree): 0.136857
Internal energy at 0 K (Hartree): -418.052379
Internal energy at 298.15 K (Hartree): -418.043787
Enthalpy at 298.15 K (Hartree): -418.042843
Free energy at 298.15 K (Hartree): -418.08597
Heat capacity at 298.15 K (cal/mol K): 31.429
Atomization energy at 0 K (kcal/mol): -1717.656540358
Atomization energy at 298.15 K (kcal/mol): -1727.374144732
Atomization enthalpy at 298.15 K (kcal/mol): -1736.85706074
Atomization free energy at 298.15 K (kcal/mol): -1602.235044934