Molecule SMILES: c1c(c(no1)CO)N
Rotational constants A, B, C (GHz): 3.45568, 1.89474, 1.29808
Dipole moment mu (Debye): 2.854
Isotropic polarizability alpha (Bohr^3): 59.7
HOMO energy (Hartree): -0.2143
LUMO energy (Hartree): -0.0066
HOMO-LUMO gap (Hartree): 0.2077
Electronic spatial extent r2 (Bohr^2): 889.4128
Zero-point vibrational energy (Hartree): 0.108458
Internal energy at 0 K (Hartree): -415.839394
Internal energy at 298.15 K (Hartree): -415.83211
Enthalpy at 298.15 K (Hartree): -415.831166
Free energy at 298.15 K (Hartree): -415.87091
Heat capacity at 298.15 K (cal/mol K): 27.139
Atomization energy at 0 K (kcal/mol): -1351.521354092
Atomization energy at 298.15 K (kcal/mol): -1359.392826988
Atomization enthalpy at 298.15 K (kcal/mol): -1367.09738249
Atomization free energy at 298.15 K (kcal/mol): -1257.039833998