Molecule SMILES: CC(OC=N)C(C)C#C
Rotational constants A, B, C (GHz): 2.31982, 1.00709, 0.94704
Dipole moment mu (Debye): 3.4954
Isotropic polarizability alpha (Bohr^3): 83.64
HOMO energy (Hartree): -0.2579
LUMO energy (Hartree): 0.0235
HOMO-LUMO gap (Hartree): 0.2814
Electronic spatial extent r2 (Bohr^2): 1402.0651
Zero-point vibrational energy (Hartree): 0.167334
Internal energy at 0 K (Hartree): -403.118519
Internal energy at 298.15 K (Hartree): -403.107843
Enthalpy at 298.15 K (Hartree): -403.106899
Free energy at 298.15 K (Hartree): -403.154828
Heat capacity at 298.15 K (cal/mol K): 38.029
Atomization energy at 0 K (kcal/mol): -1907.421537048
Atomization energy at 298.15 K (kcal/mol): -1918.497698407
Atomization enthalpy at 298.15 K (kcal/mol): -1929.75960243
Atomization free energy at 298.15 K (kcal/mol): -1773.957275347