Molecule SMILES: C(c1c(c([nH]n1)N)O)O
Rotational constants A, B, C (GHz): 3.03705, 1.31952, 0.95342
Dipole moment mu (Debye): 1.2766
Isotropic polarizability alpha (Bohr^3): 68.2
HOMO energy (Hartree): -0.1969
LUMO energy (Hartree): 0.0247
HOMO-LUMO gap (Hartree): 0.2217
Electronic spatial extent r2 (Bohr^2): 1178.6673
Zero-point vibrational energy (Hartree): 0.126004
Internal energy at 0 K (Hartree): -471.208955
Internal energy at 298.15 K (Hartree): -471.200164
Enthalpy at 298.15 K (Hartree): -471.19922
Free energy at 298.15 K (Hartree): -471.242394
Heat capacity at 298.15 K (cal/mol K): 32.409
Atomization energy at 0 K (kcal/mol): -1530.6293654351
Atomization energy at 298.15 K (kcal/mol): -1539.332287756
Atomization enthalpy at 298.15 K (kcal/mol): -1548.2222077591
Atomization free energy at 298.15 K (kcal/mol): -1421.233838938