Molecule SMILES: c1c2c(c(n[nH]2)O)[nH]n1
Rotational constants A, B, C (GHz): 3.57708, 1.63619, 1.12274
Dipole moment mu (Debye): 1.1289
Isotropic polarizability alpha (Bohr^3): 65.66
HOMO energy (Hartree): -0.2088
LUMO energy (Hartree): -0.0084
HOMO-LUMO gap (Hartree): 0.2003
Electronic spatial extent r2 (Bohr^2): 971.0124
Zero-point vibrational energy (Hartree): 0.092982
Internal energy at 0 K (Hartree): -448.928931
Internal energy at 298.15 K (Hartree): -448.921884
Enthalpy at 298.15 K (Hartree): -448.92094
Free energy at 298.15 K (Hartree): -448.960453
Heat capacity at 298.15 K (cal/mol K): 26.399
Atomization energy at 0 K (kcal/mol): -1343.326086552
Atomization energy at 298.15 K (kcal/mol): -1350.457726337
Atomization enthalpy at 298.15 K (kcal/mol): -1357.568658325
Atomization free energy at 298.15 K (kcal/mol): -1252.731984713