Molecule SMILES: c1c(c(oc1N)N)O
Rotational constants A, B, C (GHz): 3.68328, 1.77545, 1.20744
Dipole moment mu (Debye): 2.392
Isotropic polarizability alpha (Bohr^3): 61.49
HOMO energy (Hartree): -0.1698
LUMO energy (Hartree): 0.0496
HOMO-LUMO gap (Hartree): 0.2194
Electronic spatial extent r2 (Bohr^2): 936.004
Zero-point vibrational energy (Hartree): 0.107114
Internal energy at 0 K (Hartree): -415.869946
Internal energy at 298.15 K (Hartree): -415.861655
Enthalpy at 298.15 K (Hartree): -415.86071
Free energy at 298.15 K (Hartree): -415.902353
Heat capacity at 298.15 K (cal/mol K): 30.122
Atomization energy at 0 K (kcal/mol): -1370.6930090601
Atomization energy at 298.15 K (kcal/mol): -1377.932580393
Atomization enthalpy at 298.15 K (kcal/mol): -1385.636508386
Atomization free energy at 298.15 K (kcal/mol): -1276.770599485