Molecule SMILES: c1nc(c(o1)N)O
Rotational constants A, B, C (GHz): 3.71229, 3.65256, 1.8566
Dipole moment mu (Debye): 0.9287
Isotropic polarizability alpha (Bohr^3): 48.31
HOMO energy (Hartree): -0.2056
LUMO energy (Hartree): 0.009
HOMO-LUMO gap (Hartree): 0.2146
Electronic spatial extent r2 (Bohr^2): 621.2675
Zero-point vibrational energy (Hartree): 0.079623
Internal energy at 0 K (Hartree): -376.594067
Internal energy at 298.15 K (Hartree): -376.587743
Enthalpy at 298.15 K (Hartree): -376.586799
Free energy at 298.15 K (Hartree): -376.624388
Heat capacity at 298.15 K (cal/mol K): 22.479
Atomization energy at 0 K (kcal/mol): -1101.767124511
Atomization energy at 298.15 K (kcal/mol): -1107.574720306
Atomization enthalpy at 298.15 K (kcal/mol): -1113.500915302
Atomization free energy at 298.15 K (kcal/mol): -1029.033811339