Molecule SMILES: CNc1cc([nH]c1)CO
Rotational constants A, B, C (GHz): 5.73737, 0.8005, 0.72716
Dipole moment mu (Debye): 0.9579
Isotropic polarizability alpha (Bohr^3): 81.48
HOMO energy (Hartree): -0.1724
LUMO energy (Hartree): 0.0389
HOMO-LUMO gap (Hartree): 0.2114
Electronic spatial extent r2 (Bohr^2): 1563.5549
Zero-point vibrational energy (Hartree): 0.160338
Internal energy at 0 K (Hartree): -419.226738
Internal energy at 298.15 K (Hartree): -419.217348
Enthalpy at 298.15 K (Hartree): -419.216404
Free energy at 298.15 K (Hartree): -419.261291
Heat capacity at 298.15 K (cal/mol K): 34.641
Atomization energy at 0 K (kcal/mol): -1826.725762175
Atomization energy at 298.15 K (kcal/mol): -1837.7197198551
Atomization enthalpy at 298.15 K (kcal/mol): -1848.388627873
Atomization free energy at 298.15 K (kcal/mol): -1698.536968637