Molecule SMILES: CCCC(=NCC)OC
Rotational constants A, B, C (GHz): 2.25656, 0.87356, 0.66874
Dipole moment mu (Debye): 1.6703
Isotropic polarizability alpha (Bohr^3): 90.1
HOMO energy (Hartree): -0.2344
LUMO energy (Hartree): 0.0326
HOMO-LUMO gap (Hartree): 0.267
Electronic spatial extent r2 (Bohr^2): 1809.1428
Zero-point vibrational energy (Hartree): 0.214517
Internal energy at 0 K (Hartree): -405.552314
Internal energy at 298.15 K (Hartree): -405.540628
Enthalpy at 298.15 K (Hartree): -405.539684
Free energy at 298.15 K (Hartree): -405.590662
Heat capacity at 298.15 K (cal/mol K): 40.62
Atomization energy at 0 K (kcal/mol): -2178.9465638751
Atomization energy at 298.15 K (kcal/mol): -2192.9431521201
Atomization enthalpy at 298.15 K (kcal/mol): -2206.577040163
Atomization free energy at 298.15 K (kcal/mol): -2020.019869481