Molecule SMILES: c1cnc(c(c1N)O)O
Rotational constants A, B, C (GHz): 2.41814, 1.86137, 1.0526
Dipole moment mu (Debye): 1.6105
Isotropic polarizability alpha (Bohr^3): 72.39
HOMO energy (Hartree): -0.2032
LUMO energy (Hartree): 0.0096
HOMO-LUMO gap (Hartree): 0.2128
Electronic spatial extent r2 (Bohr^2): 1056.7708
Zero-point vibrational energy (Hartree): 0.114715
Internal energy at 0 K (Hartree): -454.019621
Internal energy at 298.15 K (Hartree): -454.011822
Enthalpy at 298.15 K (Hartree): -454.010878
Free energy at 298.15 K (Hartree): -454.051344
Heat capacity at 298.15 K (cal/mol K): 30.866
Atomization energy at 0 K (kcal/mol): -1560.767367687
Atomization energy at 298.15 K (kcal/mol): -1569.204853701
Atomization enthalpy at 298.15 K (kcal/mol): -1577.501777699
Atomization free energy at 298.15 K (kcal/mol): -1457.288623551