Molecule SMILES: CNc1cc([nH]n1)C=O
Rotational constants A, B, C (GHz): 5.32406, 0.90009, 0.77712
Dipole moment mu (Debye): 3.1027
Isotropic polarizability alpha (Bohr^3): 78.27
HOMO energy (Hartree): -0.2069
LUMO energy (Hartree): -0.0595
HOMO-LUMO gap (Hartree): 0.1474
Electronic spatial extent r2 (Bohr^2): 1409.1694
Zero-point vibrational energy (Hartree): 0.125633
Internal energy at 0 K (Hartree): -434.096313
Internal energy at 298.15 K (Hartree): -434.087812
Enthalpy at 298.15 K (Hartree): -434.086868
Free energy at 298.15 K (Hartree): -434.129839
Heat capacity at 298.15 K (cal/mol K): 30.488
Atomization energy at 0 K (kcal/mol): -1596.62134942
Atomization energy at 298.15 K (kcal/mol): -1605.50687686
Atomization enthalpy at 298.15 K (kcal/mol): -1614.396796863
Atomization free energy at 298.15 K (kcal/mol): -1487.536439878