Molecule SMILES: c1c(c(c[nH]1)O)N
Rotational constants A, B, C (GHz): 4.0274, 3.14161, 1.78163
Dipole moment mu (Debye): 3.1268
Isotropic polarizability alpha (Bohr^3): 55.54
HOMO energy (Hartree): -0.1829
LUMO energy (Hartree): 0.0472
HOMO-LUMO gap (Hartree): 0.23
Electronic spatial extent r2 (Bohr^2): 664.0796
Zero-point vibrational energy (Hartree): 0.103814
Internal energy at 0 K (Hartree): -340.655117
Internal energy at 298.15 K (Hartree): -340.648528
Enthalpy at 298.15 K (Hartree): -340.647584
Free energy at 298.15 K (Hartree): -340.68519
Heat capacity at 298.15 K (cal/mol K): 24.948
Atomization energy at 0 K (kcal/mol): -1276.40978181
Atomization energy at 298.15 K (kcal/mol): -1283.828820717
Atomization enthalpy at 298.15 K (kcal/mol): -1290.941007723
Atomization free energy at 298.15 K (kcal/mol): -1190.405908306