Molecule SMILES: CCN(C=N)C(=O)OC
Rotational constants A, B, C (GHz): 2.54756, 1.21517, 0.8779
Dipole moment mu (Debye): 1.767
Isotropic polarizability alpha (Bohr^3): 76.4
HOMO energy (Hartree): -0.2473
LUMO energy (Hartree): 0.0019
HOMO-LUMO gap (Hartree): 0.2492
Electronic spatial extent r2 (Bohr^2): 1343.6233
Zero-point vibrational energy (Hartree): 0.15867
Internal energy at 0 K (Hartree): -456.393326
Internal energy at 298.15 K (Hartree): -456.383218
Enthalpy at 298.15 K (Hartree): -456.382274
Free energy at 298.15 K (Hartree): -456.428987
Heat capacity at 298.15 K (cal/mol K): 35.078
Atomization energy at 0 K (kcal/mol): -1794.585378704
Atomization energy at 298.15 K (kcal/mol): -1805.128157413
Atomization enthalpy at 298.15 K (kcal/mol): -1815.797065431
Atomization free energy at 298.15 K (kcal/mol): -1666.835841466