Molecule SMILES: c1c(c(c(o1)N)O)N
Rotational constants A, B, C (GHz): 3.40346, 2.02313, 1.27801
Dipole moment mu (Debye): 1.4023
Isotropic polarizability alpha (Bohr^3): 61.02
HOMO energy (Hartree): -0.1709
LUMO energy (Hartree): 0.0495
HOMO-LUMO gap (Hartree): 0.2204
Electronic spatial extent r2 (Bohr^2): 890.0441
Zero-point vibrational energy (Hartree): 0.107713
Internal energy at 0 K (Hartree): -415.865553
Internal energy at 298.15 K (Hartree): -415.857563
Enthalpy at 298.15 K (Hartree): -415.856618
Free energy at 298.15 K (Hartree): -415.897339
Heat capacity at 298.15 K (cal/mol K): 29.769
Atomization energy at 0 K (kcal/mol): -1367.936362023
Atomization energy at 298.15 K (kcal/mol): -1375.364813565
Atomization enthalpy at 298.15 K (kcal/mol): -1383.068741558
Atomization free energy at 298.15 K (kcal/mol): -1273.624269359