Molecule SMILES: c1(c(c(oc1N)N)O)O
Rotational constants A, B, C (GHz): 2.33579, 1.62322, 0.9651
Dipole moment mu (Debye): 1.5237
Isotropic polarizability alpha (Bohr^3): 66.23
HOMO energy (Hartree): -0.1696
LUMO energy (Hartree): 0.0427
HOMO-LUMO gap (Hartree): 0.2123
Electronic spatial extent r2 (Bohr^2): 1142.8012
Zero-point vibrational energy (Hartree): 0.112102
Internal energy at 0 K (Hartree): -491.087923
Internal energy at 298.15 K (Hartree): -491.078578
Enthalpy at 298.15 K (Hartree): -491.077634
Free energy at 298.15 K (Hartree): -491.121521
Heat capacity at 298.15 K (cal/mol K): 34.094
Atomization energy at 0 K (kcal/mol): -1466.9516346421
Atomization energy at 298.15 K (kcal/mol): -1474.418364233
Atomization enthalpy at 298.15 K (kcal/mol): -1482.715288231
Atomization free energy at 298.15 K (kcal/mol): -1364.393446209