Molecule SMILES: CC(O)CN(C=N)C=O
Rotational constants A, B, C (GHz): 2.53849, 1.08305, 0.85903
Dipole moment mu (Debye): 2.1747
Isotropic polarizability alpha (Bohr^3): 76.13
HOMO energy (Hartree): -0.2541
LUMO energy (Hartree): -0.035
HOMO-LUMO gap (Hartree): 0.219
Electronic spatial extent r2 (Bohr^2): 1380.14
Zero-point vibrational energy (Hartree): 0.158412
Internal energy at 0 K (Hartree): -456.3757
Internal energy at 298.15 K (Hartree): -456.365965
Enthalpy at 298.15 K (Hartree): -456.365021
Free energy at 298.15 K (Hartree): -456.411189
Heat capacity at 298.15 K (cal/mol K): 35.071
Atomization energy at 0 K (kcal/mol): -1783.52490507
Atomization energy at 298.15 K (kcal/mol): -1794.3017446361
Atomization enthalpy at 298.15 K (kcal/mol): -1804.9706526541
Atomization free energy at 298.15 K (kcal/mol): -1655.667436284