Molecule SMILES: Cc1cc(co1)NC=O
Rotational constants A, B, C (GHz): 5.58319, 0.92684, 0.79883
Dipole moment mu (Debye): 4.0686
Isotropic polarizability alpha (Bohr^3): 75.31
HOMO energy (Hartree): -0.2061
LUMO energy (Hartree): 0.0039
HOMO-LUMO gap (Hartree): 0.21
Electronic spatial extent r2 (Bohr^2): 1379.4347
Zero-point vibrational energy (Hartree): 0.124477
Internal energy at 0 K (Hartree): -437.946038
Internal energy at 298.15 K (Hartree): -437.937633
Enthalpy at 298.15 K (Hartree): -437.936689
Free energy at 298.15 K (Hartree): -437.979497
Heat capacity at 298.15 K (cal/mol K): 30.494
Atomization energy at 0 K (kcal/mol): -1663.197544284
Atomization energy at 298.15 K (kcal/mol): -1672.1439400971
Atomization enthalpy at 298.15 K (kcal/mol): -1681.0338601
Atomization free energy at 298.15 K (kcal/mol): -1554.430781805