Molecule SMILES: CNc1c[nH]ccc1=O
Rotational constants A, B, C (GHz): 2.68053, 1.50643, 0.97194
Dipole moment mu (Debye): 5.3953
Isotropic polarizability alpha (Bohr^3): 82.45
HOMO energy (Hartree): -0.1807
LUMO energy (Hartree): -0.0053
HOMO-LUMO gap (Hartree): 0.1754
Electronic spatial extent r2 (Bohr^2): 1177.7976
Zero-point vibrational energy (Hartree): 0.138281
Internal energy at 0 K (Hartree): -418.066019
Internal energy at 298.15 K (Hartree): -418.057747
Enthalpy at 298.15 K (Hartree): -418.056803
Free energy at 298.15 K (Hartree): -418.098899
Heat capacity at 298.15 K (cal/mol K): 31.295
Atomization energy at 0 K (kcal/mol): -1726.215763118
Atomization energy at 298.15 K (kcal/mol): -1736.134170372
Atomization enthalpy at 298.15 K (kcal/mol): -1745.61708638
Atomization free energy at 298.15 K (kcal/mol): -1610.348108795