Molecule SMILES: CN=C1COC(O1)C#C
Rotational constants A, B, C (GHz): 3.06567, 1.17917, 0.99182
Dipole moment mu (Debye): 1.3208
Isotropic polarizability alpha (Bohr^3): 73.29
HOMO energy (Hartree): -0.2569
LUMO energy (Hartree): 0.0136
HOMO-LUMO gap (Hartree): 0.2705
Electronic spatial extent r2 (Bohr^2): 1220.4227
Zero-point vibrational energy (Hartree): 0.122605
Internal energy at 0 K (Hartree): -437.850119
Internal energy at 298.15 K (Hartree): -437.841265
Enthalpy at 298.15 K (Hartree): -437.840321
Free energy at 298.15 K (Hartree): -437.884591
Heat capacity at 298.15 K (cal/mol K): 31.306
Atomization energy at 0 K (kcal/mol): -1603.0075085131
Atomization energy at 298.15 K (kcal/mol): -1611.672152785
Atomization enthalpy at 298.15 K (kcal/mol): -1620.5620727881
Atomization free energy at 298.15 K (kcal/mol): -1494.876412651