Molecule SMILES: COC(=NCCO)CO
Rotational constants A, B, C (GHz): 1.90708, 1.1053, 0.74659
Dipole moment mu (Debye): 2.926
Isotropic polarizability alpha (Bohr^3): 75.21
HOMO energy (Hartree): -0.2435
LUMO energy (Hartree): 0.0014
HOMO-LUMO gap (Hartree): 0.2449
Electronic spatial extent r2 (Bohr^2): 1530.0612
Zero-point vibrational energy (Hartree): 0.169
Internal energy at 0 K (Hartree): -477.405882
Internal energy at 298.15 K (Hartree): -477.395171
Enthalpy at 298.15 K (Hartree): -477.394226
Free energy at 298.15 K (Hartree): -477.443136
Heat capacity at 298.15 K (cal/mol K): 37.162
Atomization energy at 0 K (kcal/mol): -1814.3927002891
Atomization energy at 298.15 K (kcal/mol): -1825.4456438151
Atomization enthalpy at 298.15 K (kcal/mol): -1836.7069203291
Atomization free energy at 298.15 K (kcal/mol): -1681.009387249