Molecule SMILES: CCOCCNC=O
Rotational constants A, B, C (GHz): 6.12373, 0.75917, 0.71063
Dipole moment mu (Debye): 4.0731
Isotropic polarizability alpha (Bohr^3): 71.13
HOMO energy (Hartree): -0.2477
LUMO energy (Hartree): 0.0353
HOMO-LUMO gap (Hartree): 0.283
Electronic spatial extent r2 (Bohr^2): 1593.734
Zero-point vibrational energy (Hartree): 0.16423
Internal energy at 0 K (Hartree): -402.222052
Internal energy at 298.15 K (Hartree): -402.212415
Enthalpy at 298.15 K (Hartree): -402.211471
Free energy at 298.15 K (Hartree): -402.258204
Heat capacity at 298.15 K (cal/mol K): 32.573
Atomization energy at 0 K (kcal/mol): -1739.5616245301
Atomization energy at 298.15 K (kcal/mol): -1750.399959978
Atomization enthalpy at 298.15 K (kcal/mol): -1761.069495505
Atomization free energy at 298.15 K (kcal/mol): -1614.869938649