Molecule SMILES: Cc1c[nH]c(c1N)O
Rotational constants A, B, C (GHz): 3.28718, 1.97365, 1.25091
Dipole moment mu (Debye): 0.599
Isotropic polarizability alpha (Bohr^3): 67.43
HOMO energy (Hartree): -0.1728
LUMO energy (Hartree): 0.0683
HOMO-LUMO gap (Hartree): 0.2411
Electronic spatial extent r2 (Bohr^2): 940.7527
Zero-point vibrational energy (Hartree): 0.131393
Internal energy at 0 K (Hartree): -379.953215
Internal energy at 298.15 K (Hartree): -379.944968
Enthalpy at 298.15 K (Hartree): -379.944024
Free energy at 298.15 K (Hartree): -379.985305
Heat capacity at 298.15 K (cal/mol K): 30.879
Atomization energy at 0 K (kcal/mol): -1559.27828883
Atomization energy at 298.15 K (kcal/mol): -1568.3232035561
Atomization enthalpy at 298.15 K (kcal/mol): -1577.213751068
Atomization free energy at 298.15 K (kcal/mol): -1452.042020802