Molecule SMILES: COC=NCC(=O)CO
Rotational constants A, B, C (GHz): 4.92812, 0.64107, 0.58587
Dipole moment mu (Debye): 3.3182
Isotropic polarizability alpha (Bohr^3): 74.18
HOMO energy (Hartree): -0.253
LUMO energy (Hartree): -0.0292
HOMO-LUMO gap (Hartree): 0.2238
Electronic spatial extent r2 (Bohr^2): 1862.2297
Zero-point vibrational energy (Hartree): 0.143824
Internal energy at 0 K (Hartree): -476.220213
Internal energy at 298.15 K (Hartree): -476.209662
Enthalpy at 298.15 K (Hartree): -476.208718
Free energy at 298.15 K (Hartree): -476.258034
Heat capacity at 298.15 K (cal/mol K): 35.103
Atomization energy at 0 K (kcal/mol): -1698.2263516821
Atomization energy at 298.15 K (kcal/mol): -1707.60259116
Atomization enthalpy at 298.15 K (kcal/mol): -1717.678503173
Atomization free energy at 298.15 K (kcal/mol): -1578.569798017