Molecule SMILES: c12c(nc([nH]1)O)nn[nH]2
Rotational constants A, B, C (GHz): 5.59086, 1.32833, 1.07332
Dipole moment mu (Debye): 6.4198
Isotropic polarizability alpha (Bohr^3): 61.82
HOMO energy (Hartree): -0.2153
LUMO energy (Hartree): 0.0003
HOMO-LUMO gap (Hartree): 0.2156
Electronic spatial extent r2 (Bohr^2): 993.5937
Zero-point vibrational energy (Hartree): 0.080713
Internal energy at 0 K (Hartree): -464.983526
Internal energy at 298.15 K (Hartree): -464.976882
Enthalpy at 298.15 K (Hartree): -464.975938
Free energy at 298.15 K (Hartree): -465.014403
Heat capacity at 298.15 K (cal/mol K): 25.31
Atomization energy at 0 K (kcal/mol): -1228.980769063
Atomization energy at 298.15 K (kcal/mol): -1235.476114722
Atomization enthalpy at 298.15 K (kcal/mol): -1241.994050705
Atomization free energy at 298.15 K (kcal/mol): -1144.3592978861