Molecule SMILES: c1c(c(c(nn1)N)O)O
Rotational constants A, B, C (GHz): 2.41728, 1.87859, 1.06077
Dipole moment mu (Debye): 4.4991
Isotropic polarizability alpha (Bohr^3): 67.91
HOMO energy (Hartree): -0.2286
LUMO energy (Hartree): -0.0225
HOMO-LUMO gap (Hartree): 0.2061
Electronic spatial extent r2 (Bohr^2): 1034.7395
Zero-point vibrational energy (Hartree): 0.102484
Internal energy at 0 K (Hartree): -470.028581
Internal energy at 298.15 K (Hartree): -470.020923
Enthalpy at 298.15 K (Hartree): -470.019979
Free energy at 298.15 K (Hartree): -470.060414
Heat capacity at 298.15 K (cal/mol K): 29.43
Atomization energy at 0 K (kcal/mol): -1417.785676983
Atomization energy at 298.15 K (kcal/mol): -1425.422461513
Atomization enthalpy at 298.15 K (kcal/mol): -1433.126389506
Atomization free energy at 298.15 K (kcal/mol): -1320.753332804