Molecule SMILES: c1cnc(c(c1O)N)O
Rotational constants A, B, C (GHz): 2.38631, 1.86273, 1.05191
Dipole moment mu (Debye): 1.6074
Isotropic polarizability alpha (Bohr^3): 70.76
HOMO energy (Hartree): -0.2326
LUMO energy (Hartree): -0.0036
HOMO-LUMO gap (Hartree): 0.229
Electronic spatial extent r2 (Bohr^2): 1055.7929
Zero-point vibrational energy (Hartree): 0.115347
Internal energy at 0 K (Hartree): -454.019337
Internal energy at 298.15 K (Hartree): -454.011642
Enthalpy at 298.15 K (Hartree): -454.010698
Free energy at 298.15 K (Hartree): -454.051566
Heat capacity at 298.15 K (cal/mol K): 29.414
Atomization energy at 0 K (kcal/mol): -1560.5891551311
Atomization energy at 298.15 K (kcal/mol): -1569.091902081
Atomization enthalpy at 298.15 K (kcal/mol): -1577.388826079
Atomization free energy at 298.15 K (kcal/mol): -1457.427930549