Molecule SMILES: CCN(C=N)C(=O)CO
Rotational constants A, B, C (GHz): 2.61032, 1.10875, 0.83013
Dipole moment mu (Debye): 2.149
Isotropic polarizability alpha (Bohr^3): 76.09
HOMO energy (Hartree): -0.2596
LUMO energy (Hartree): -0.0259
HOMO-LUMO gap (Hartree): 0.2337
Electronic spatial extent r2 (Bohr^2): 1385.7686
Zero-point vibrational energy (Hartree): 0.158592
Internal energy at 0 K (Hartree): -456.376728
Internal energy at 298.15 K (Hartree): -456.366912
Enthalpy at 298.15 K (Hartree): -456.365968
Free energy at 298.15 K (Hartree): -456.411709
Heat capacity at 298.15 K (cal/mol K): 35.251
Atomization energy at 0 K (kcal/mol): -1784.169984322
Atomization energy at 298.15 K (kcal/mol): -1794.895995659
Atomization enthalpy at 298.15 K (kcal/mol): -1805.564903677
Atomization free energy at 298.15 K (kcal/mol): -1655.993740964