Molecule SMILES: C(C(=N)NC(=N)CO)O
Rotational constants A, B, C (GHz): 4.17495, 0.77076, 0.65811
Dipole moment mu (Debye): 5.7598
Isotropic polarizability alpha (Bohr^3): 73.62
HOMO energy (Hartree): -0.2471
LUMO energy (Hartree): -0.0112
HOMO-LUMO gap (Hartree): 0.2359
Electronic spatial extent r2 (Bohr^2): 1631.8224
Zero-point vibrational energy (Hartree): 0.147057
Internal energy at 0 K (Hartree): -472.401713
Internal energy at 298.15 K (Hartree): -472.391857
Enthalpy at 298.15 K (Hartree): -472.390912
Free energy at 298.15 K (Hartree): -472.437268
Heat capacity at 298.15 K (cal/mol K): 35.403
Atomization energy at 0 K (kcal/mol): -1651.244125343
Atomization energy at 298.15 K (kcal/mol): -1661.0558560671
Atomization enthalpy at 298.15 K (kcal/mol): -1671.131140571
Atomization free energy at 298.15 K (kcal/mol): -1529.805446118