Molecule SMILES: c1(c(c(oc1O)O)N)N
Rotational constants A, B, C (GHz): 2.28991, 1.64088, 0.96413
Dipole moment mu (Debye): 0.1922
Isotropic polarizability alpha (Bohr^3): 65.29
HOMO energy (Hartree): -0.1716
LUMO energy (Hartree): 0.0462
HOMO-LUMO gap (Hartree): 0.2178
Electronic spatial extent r2 (Bohr^2): 1139.3517
Zero-point vibrational energy (Hartree): 0.111971
Internal energy at 0 K (Hartree): -491.085681
Internal energy at 298.15 K (Hartree): -491.07635
Enthalpy at 298.15 K (Hartree): -491.075406
Free energy at 298.15 K (Hartree): -491.119321
Heat capacity at 298.15 K (cal/mol K): 34.063
Atomization energy at 0 K (kcal/mol): -1465.5447594641
Atomization energy at 298.15 K (kcal/mol): -1473.020274181
Atomization enthalpy at 298.15 K (kcal/mol): -1481.317198179
Atomization free energy at 298.15 K (kcal/mol): -1363.012926409