Molecule SMILES: CCC(OC(C)=N)C#C
Rotational constants A, B, C (GHz): 1.82283, 1.29339, 0.88284
Dipole moment mu (Debye): 1.4176
Isotropic polarizability alpha (Bohr^3): 82.93
HOMO energy (Hartree): -0.2589
LUMO energy (Hartree): 0.0293
HOMO-LUMO gap (Hartree): 0.2882
Electronic spatial extent r2 (Bohr^2): 1415.0195
Zero-point vibrational energy (Hartree): 0.167425
Internal energy at 0 K (Hartree): -403.130558
Internal energy at 298.15 K (Hartree): -403.119827
Enthalpy at 298.15 K (Hartree): -403.118883
Free energy at 298.15 K (Hartree): -403.167153
Heat capacity at 298.15 K (cal/mol K): 38.058
Atomization energy at 0 K (kcal/mol): -1914.9761178991
Atomization energy at 298.15 K (kcal/mol): -1926.017766263
Atomization enthalpy at 298.15 K (kcal/mol): -1937.279670286
Atomization free energy at 298.15 K (kcal/mol): -1781.691323772