Molecule SMILES: c1c2c([nH]c(n2)O)[nH]n1
Rotational constants A, B, C (GHz): 5.53018, 1.29825, 1.05142
Dipole moment mu (Debye): 4.1161
Isotropic polarizability alpha (Bohr^3): 65.08
HOMO energy (Hartree): -0.2015
LUMO energy (Hartree): 0.0284
HOMO-LUMO gap (Hartree): 0.2299
Electronic spatial extent r2 (Bohr^2): 1026.6616
Zero-point vibrational energy (Hartree): 0.093006
Internal energy at 0 K (Hartree): -448.950391
Internal energy at 298.15 K (Hartree): -448.943477
Enthalpy at 298.15 K (Hartree): -448.942533
Free energy at 298.15 K (Hartree): -448.981517
Heat capacity at 298.15 K (cal/mol K): 26.329
Atomization energy at 0 K (kcal/mol): -1356.792429692
Atomization energy at 298.15 K (kcal/mol): -1364.007528174
Atomization enthalpy at 298.15 K (kcal/mol): -1371.118460162
Atomization free energy at 298.15 K (kcal/mol): -1265.949834289