Molecule SMILES: CCCN=C(C#N)OC
Rotational constants A, B, C (GHz): 2.30298, 0.9392, 0.69963
Dipole moment mu (Debye): 3.345
Isotropic polarizability alpha (Bohr^3): 81.6
HOMO energy (Hartree): -0.2758
LUMO energy (Hartree): -0.0474
HOMO-LUMO gap (Hartree): 0.2284
Electronic spatial extent r2 (Bohr^2): 1638.6443
Zero-point vibrational energy (Hartree): 0.157329
Internal energy at 0 K (Hartree): -419.221238
Internal energy at 298.15 K (Hartree): -419.210799
Enthalpy at 298.15 K (Hartree): -419.209855
Free energy at 298.15 K (Hartree): -419.257838
Heat capacity at 298.15 K (cal/mol K): 35.732
Atomization energy at 0 K (kcal/mol): -1823.2744626751
Atomization energy at 298.15 K (kcal/mol): -1833.6101634141
Atomization enthalpy at 298.15 K (kcal/mol): -1844.279071432
Atomization free energy at 298.15 K (kcal/mol): -1696.37018006