Molecule SMILES: CC(=N)N(CCO)C=O
Rotational constants A, B, C (GHz): 2.51611, 1.17486, 0.88754
Dipole moment mu (Debye): 5.4683
Isotropic polarizability alpha (Bohr^3): 75.06
HOMO energy (Hartree): -0.2508
LUMO energy (Hartree): -0.0299
HOMO-LUMO gap (Hartree): 0.2209
Electronic spatial extent r2 (Bohr^2): 1329.7214
Zero-point vibrational energy (Hartree): 0.158678
Internal energy at 0 K (Hartree): -456.369916
Internal energy at 298.15 K (Hartree): -456.360179
Enthalpy at 298.15 K (Hartree): -456.359235
Free energy at 298.15 K (Hartree): -456.405815
Heat capacity at 298.15 K (cal/mol K): 34.918
Atomization energy at 0 K (kcal/mol): -1779.895393014
Atomization energy at 298.15 K (kcal/mol): -1790.670977562
Atomization enthalpy at 298.15 K (kcal/mol): -1801.33988558
Atomization free energy at 298.15 K (kcal/mol): -1652.295202918