Molecule SMILES: CCOC=NCC(=O)C
Rotational constants A, B, C (GHz): 3.53515, 0.76758, 0.65499
Dipole moment mu (Debye): 2.3506
Isotropic polarizability alpha (Bohr^3): 81.14
HOMO energy (Hartree): -0.2382
LUMO energy (Hartree): -0.0138
HOMO-LUMO gap (Hartree): 0.2243
Electronic spatial extent r2 (Bohr^2): 1749.188
Zero-point vibrational energy (Hartree): 0.167008
Internal energy at 0 K (Hartree): -440.302391
Internal energy at 298.15 K (Hartree): -440.291618
Enthalpy at 298.15 K (Hartree): -440.290674
Free energy at 298.15 K (Hartree): -440.339863
Heat capacity at 298.15 K (cal/mol K): 36.839
Atomization energy at 0 K (kcal/mol): -1886.127019133
Atomization energy at 298.15 K (kcal/mol): -1897.1416846101
Atomization enthalpy at 298.15 K (kcal/mol): -1908.403588633
Atomization free energy at 298.15 K (kcal/mol): -1753.136526727