Molecule SMILES: c1c(c(c(o1)N)N)CO
Rotational constants A, B, C (GHz): 2.97997, 1.27383, 0.94292
Dipole moment mu (Debye): 3.0963
Isotropic polarizability alpha (Bohr^3): 71.89
HOMO energy (Hartree): -0.2036
LUMO energy (Hartree): 0.0225
HOMO-LUMO gap (Hartree): 0.226
Electronic spatial extent r2 (Bohr^2): 1214.7274
Zero-point vibrational energy (Hartree): 0.13731
Internal energy at 0 K (Hartree): -455.15566
Internal energy at 298.15 K (Hartree): -455.146776
Enthalpy at 298.15 K (Hartree): -455.145832
Free energy at 298.15 K (Hartree): -455.189041
Heat capacity at 298.15 K (cal/mol K): 33.287
Atomization energy at 0 K (kcal/mol): -1645.790444624
Atomization energy at 298.15 K (kcal/mol): -1655.324188861
Atomization enthalpy at 298.15 K (kcal/mol): -1664.807104869
Atomization free energy at 298.15 K (kcal/mol): -1529.981148638