Molecule SMILES: CCN(C=N)C(=O)C=O
Rotational constants A, B, C (GHz): 2.23721, 1.44351, 0.93133
Dipole moment mu (Debye): 0.725
Isotropic polarizability alpha (Bohr^3): 74.07
HOMO energy (Hartree): -0.2605
LUMO energy (Hartree): -0.0909
HOMO-LUMO gap (Hartree): 0.1696
Electronic spatial extent r2 (Bohr^2): 1226.6574
Zero-point vibrational energy (Hartree): 0.134567
Internal energy at 0 K (Hartree): -455.177767
Internal energy at 298.15 K (Hartree): -455.168204
Enthalpy at 298.15 K (Hartree): -455.16726
Free energy at 298.15 K (Hartree): -455.212907
Heat capacity at 298.15 K (cal/mol K): 33.235
Atomization energy at 0 K (kcal/mol): -1659.662786087
Atomization energy at 298.15 K (kcal/mol): -1668.770451713
Atomization enthalpy at 298.15 K (kcal/mol): -1678.253367721
Atomization free energy at 298.15 K (kcal/mol): -1544.957278432