Molecule SMILES: CNc1ccc(o1)C=O
Rotational constants A, B, C (GHz): 2.98428, 1.20779, 0.86615
Dipole moment mu (Debye): 5.5193
Isotropic polarizability alpha (Bohr^3): 82.7
HOMO energy (Hartree): -0.1981
LUMO energy (Hartree): -0.0353
HOMO-LUMO gap (Hartree): 0.1628
Electronic spatial extent r2 (Bohr^2): 1284.1903
Zero-point vibrational energy (Hartree): 0.124244
Internal energy at 0 K (Hartree): -437.926236
Internal energy at 298.15 K (Hartree): -437.91766
Enthalpy at 298.15 K (Hartree): -437.916716
Free energy at 298.15 K (Hartree): -437.959959
Heat capacity at 298.15 K (cal/mol K): 30.638
Atomization energy at 0 K (kcal/mol): -1650.7716110661
Atomization energy at 298.15 K (kcal/mol): -1659.6107028401
Atomization enthalpy at 298.15 K (kcal/mol): -1668.500622843
Atomization free energy at 298.15 K (kcal/mol): -1542.1705109631