Molecule SMILES: CC#CCN=C(N)OC
Rotational constants A, B, C (GHz): 3.48447, 0.75361, 0.7057
Dipole moment mu (Debye): 1.9235
Isotropic polarizability alpha (Bohr^3): 82.69
HOMO energy (Hartree): -0.2294
LUMO energy (Hartree): 0.0495
HOMO-LUMO gap (Hartree): 0.279
Electronic spatial extent r2 (Bohr^2): 1691.5065
Zero-point vibrational energy (Hartree): 0.157328
Internal energy at 0 K (Hartree): -419.190209
Internal energy at 298.15 K (Hartree): -419.179389
Enthalpy at 298.15 K (Hartree): -419.178445
Free energy at 298.15 K (Hartree): -419.227383
Heat capacity at 298.15 K (cal/mol K): 37.178
Atomization energy at 0 K (kcal/mol): -1803.803485914
Atomization energy at 298.15 K (kcal/mol): -1813.9001057241
Atomization enthalpy at 298.15 K (kcal/mol): -1824.569013742
Atomization free energy at 298.15 K (kcal/mol): -1677.259393465