Molecule SMILES: Cc1c(nc(o1)N)O
Rotational constants A, B, C (GHz): 3.54077, 1.88041, 1.23904
Dipole moment mu (Debye): 2.0378
Isotropic polarizability alpha (Bohr^3): 61.55
HOMO energy (Hartree): -0.1843
LUMO energy (Hartree): 0.0368
HOMO-LUMO gap (Hartree): 0.2211
Electronic spatial extent r2 (Bohr^2): 925.682
Zero-point vibrational energy (Hartree): 0.10761
Internal energy at 0 K (Hartree): -415.903644
Internal energy at 298.15 K (Hartree): -415.895895
Enthalpy at 298.15 K (Hartree): -415.894951
Free energy at 298.15 K (Hartree): -415.935334
Heat capacity at 298.15 K (cal/mol K): 28.514
Atomization energy at 0 K (kcal/mol): -1391.838807342
Atomization energy at 298.15 K (kcal/mol): -1399.418488553
Atomization enthalpy at 298.15 K (kcal/mol): -1407.123044055
Atomization free energy at 298.15 K (kcal/mol): -1297.4664738141