Molecule SMILES: CCN=C(C#N)OCC
Rotational constants A, B, C (GHz): 2.15884, 1.00531, 0.7202
Dipole moment mu (Debye): 3.3908
Isotropic polarizability alpha (Bohr^3): 82.11
HOMO energy (Hartree): -0.275
LUMO energy (Hartree): -0.0457
HOMO-LUMO gap (Hartree): 0.2293
Electronic spatial extent r2 (Bohr^2): 1612.6112
Zero-point vibrational energy (Hartree): 0.156983
Internal energy at 0 K (Hartree): -419.226709
Internal energy at 298.15 K (Hartree): -419.216239
Enthalpy at 298.15 K (Hartree): -419.215295
Free energy at 298.15 K (Hartree): -419.263472
Heat capacity at 298.15 K (cal/mol K): 35.897
Atomization energy at 0 K (kcal/mol): -1826.7075644141
Atomization energy at 298.15 K (kcal/mol): -1837.023812374
Atomization enthalpy at 298.15 K (kcal/mol): -1847.692720392
Atomization free energy at 298.15 K (kcal/mol): -1699.905565766