Molecule SMILES: Cc1c(nc(o1)O)N
Rotational constants A, B, C (GHz): 3.51206, 1.88497, 1.23793
Dipole moment mu (Debye): 1.6247
Isotropic polarizability alpha (Bohr^3): 60.81
HOMO energy (Hartree): -0.1858
LUMO energy (Hartree): 0.0378
HOMO-LUMO gap (Hartree): 0.2235
Electronic spatial extent r2 (Bohr^2): 924.8256
Zero-point vibrational energy (Hartree): 0.107684
Internal energy at 0 K (Hartree): -415.9009
Internal energy at 298.15 K (Hartree): -415.893118
Enthalpy at 298.15 K (Hartree): -415.892174
Free energy at 298.15 K (Hartree): -415.932912
Heat capacity at 298.15 K (cal/mol K): 28.218
Atomization energy at 0 K (kcal/mol): -1390.116922646
Atomization energy at 298.15 K (kcal/mol): -1397.67589606
Atomization enthalpy at 298.15 K (kcal/mol): -1405.380451562
Atomization free energy at 298.15 K (kcal/mol): -1295.946647016