Molecule SMILES: CC(=NCC#C)OC
Rotational constants A, B, C (GHz): 3.86474, 1.18321, 1.06812
Dipole moment mu (Debye): 0.879
Isotropic polarizability alpha (Bohr^3): 72.46
HOMO energy (Hartree): -0.2459
LUMO energy (Hartree): 0.0229
HOMO-LUMO gap (Hartree): 0.2689
Electronic spatial extent r2 (Bohr^2): 1158.7072
Zero-point vibrational energy (Hartree): 0.138947
Internal energy at 0 K (Hartree): -363.829545
Internal energy at 298.15 K (Hartree): -363.820049
Enthalpy at 298.15 K (Hartree): -363.819105
Free energy at 298.15 K (Hartree): -363.864249
Heat capacity at 298.15 K (cal/mol K): 32.961
Atomization energy at 0 K (kcal/mol): -1630.278422144
Atomization energy at 298.15 K (kcal/mol): -1639.428758382
Atomization enthalpy at 298.15 K (kcal/mol): -1648.912301899
Atomization free energy at 298.15 K (kcal/mol): -1518.305088675