Molecule SMILES: CC(=NCCC=O)OC
Rotational constants A, B, C (GHz): 3.77569, 0.64095, 0.57849
Dipole moment mu (Debye): 2.6688
Isotropic polarizability alpha (Bohr^3): 80.79
HOMO energy (Hartree): -0.2428
LUMO energy (Hartree): -0.0208
HOMO-LUMO gap (Hartree): 0.2221
Electronic spatial extent r2 (Bohr^2): 1898.7606
Zero-point vibrational energy (Hartree): 0.167263
Internal energy at 0 K (Hartree): -440.299377
Internal energy at 298.15 K (Hartree): -440.288445
Enthalpy at 298.15 K (Hartree): -440.287501
Free energy at 298.15 K (Hartree): -440.337671
Heat capacity at 298.15 K (cal/mol K): 36.662
Atomization energy at 0 K (kcal/mol): -1884.235707007
Atomization energy at 298.15 K (kcal/mol): -1895.1505985531
Atomization enthalpy at 298.15 K (kcal/mol): -1906.412502576
Atomization free energy at 298.15 K (kcal/mol): -1751.7610269991