Molecule SMILES: c1c2c([nH]c(=O)o2)on1
Rotational constants A, B, C (GHz): 5.4701, 1.35111, 1.08349
Dipole moment mu (Debye): 1.1092
Isotropic polarizability alpha (Bohr^3): 58.66
HOMO energy (Hartree): -0.2349
LUMO energy (Hartree): -0.027
HOMO-LUMO gap (Hartree): 0.2079
Electronic spatial extent r2 (Bohr^2): 973.2858
Zero-point vibrational energy (Hartree): 0.067634
Internal energy at 0 K (Hartree): -488.688341
Internal energy at 298.15 K (Hartree): -488.682108
Enthalpy at 298.15 K (Hartree): -488.681164
Free energy at 298.15 K (Hartree): -488.719096
Heat capacity at 298.15 K (cal/mol K): 23.485
Atomization energy at 0 K (kcal/mol): -1216.895573232
Atomization energy at 298.15 K (kcal/mol): -1222.7608998551
Atomization enthalpy at 298.15 K (kcal/mol): -1228.6858398331
Atomization free energy at 298.15 K (kcal/mol): -1139.295300256