Molecule SMILES: CN(CCO)C(=O)C=O
Rotational constants A, B, C (GHz): 2.84274, 1.09631, 0.85545
Dipole moment mu (Debye): 3.3865
Isotropic polarizability alpha (Bohr^3): 71.48
HOMO energy (Hartree): -0.2541
LUMO energy (Hartree): -0.0855
HOMO-LUMO gap (Hartree): 0.1686
Electronic spatial extent r2 (Bohr^2): 1336.3319
Zero-point vibrational energy (Hartree): 0.145653
Internal energy at 0 K (Hartree): -476.242507
Internal energy at 298.15 K (Hartree): -476.232506
Enthalpy at 298.15 K (Hartree): -476.231562
Free energy at 298.15 K (Hartree): -476.278717
Heat capacity at 298.15 K (cal/mol K): 34.446
Atomization energy at 0 K (kcal/mol): -1712.216037328
Atomization energy at 298.15 K (kcal/mol): -1721.937406756
Atomization enthalpy at 298.15 K (kcal/mol): -1732.013318769
Atomization free energy at 298.15 K (kcal/mol): -1591.548566664