Molecule SMILES: c1c(cnc(c1N)O)O
Rotational constants A, B, C (GHz): 3.18534, 1.36901, 0.95833
Dipole moment mu (Debye): 3.0013
Isotropic polarizability alpha (Bohr^3): 73.67
HOMO energy (Hartree): -0.1905
LUMO energy (Hartree): -0.0073
HOMO-LUMO gap (Hartree): 0.1832
Electronic spatial extent r2 (Bohr^2): 1140.9545
Zero-point vibrational energy (Hartree): 0.114261
Internal energy at 0 K (Hartree): -454.011981
Internal energy at 298.15 K (Hartree): -454.004108
Enthalpy at 298.15 K (Hartree): -454.003164
Free energy at 298.15 K (Hartree): -454.043832
Heat capacity at 298.15 K (cal/mol K): 31.072
Atomization energy at 0 K (kcal/mol): -1555.973198927
Atomization energy at 298.15 K (kcal/mol): -1564.364249275
Atomization enthalpy at 298.15 K (kcal/mol): -1572.6611732731
Atomization free energy at 298.15 K (kcal/mol): -1452.574775943