Molecule SMILES: C(c1c(c(n[nH]1)N)O)O
Rotational constants A, B, C (GHz): 3.20597, 1.1853, 0.89919
Dipole moment mu (Debye): 1.0392
Isotropic polarizability alpha (Bohr^3): 68.64
HOMO energy (Hartree): -0.2056
LUMO energy (Hartree): 0.0193
HOMO-LUMO gap (Hartree): 0.2249
Electronic spatial extent r2 (Bohr^2): 1242.2132
Zero-point vibrational energy (Hartree): 0.125412
Internal energy at 0 K (Hartree): -471.208149
Internal energy at 298.15 K (Hartree): -471.199008
Enthalpy at 298.15 K (Hartree): -471.198064
Free energy at 298.15 K (Hartree): -471.242437
Heat capacity at 298.15 K (cal/mol K): 32.923
Atomization energy at 0 K (kcal/mol): -1530.123593181
Atomization energy at 298.15 K (kcal/mol): -1538.606887352
Atomization enthalpy at 298.15 K (kcal/mol): -1547.496807355
Atomization free energy at 298.15 K (kcal/mol): -1421.260821825