Molecule SMILES: C(c1[nH]c(c(n1)O)N)O
Rotational constants A, B, C (GHz): 3.27314, 1.12507, 0.84982
Dipole moment mu (Debye): 1.9662
Isotropic polarizability alpha (Bohr^3): 68.84
HOMO energy (Hartree): -0.1853
LUMO energy (Hartree): 0.0361
HOMO-LUMO gap (Hartree): 0.2214
Electronic spatial extent r2 (Bohr^2): 1294.7343
Zero-point vibrational energy (Hartree): 0.125074
Internal energy at 0 K (Hartree): -471.231101
Internal energy at 298.15 K (Hartree): -471.221886
Enthalpy at 298.15 K (Hartree): -471.220942
Free energy at 298.15 K (Hartree): -471.265401
Heat capacity at 298.15 K (cal/mol K): 33.086
Atomization energy at 0 K (kcal/mol): -1544.5261797491
Atomization energy at 298.15 K (kcal/mol): -1552.963038254
Atomization enthalpy at 298.15 K (kcal/mol): -1561.852958257
Atomization free energy at 298.15 K (kcal/mol): -1435.670938501