Molecule SMILES: CC(C)OC(C#C)C#N
Rotational constants A, B, C (GHz): 2.23657, 1.17012, 0.80919
Dipole moment mu (Debye): 3.7015
Isotropic polarizability alpha (Bohr^3): 79.46
HOMO energy (Hartree): -0.2834
LUMO energy (Hartree): -0.01
HOMO-LUMO gap (Hartree): 0.2733
Electronic spatial extent r2 (Bohr^2): 1415.2077
Zero-point vibrational energy (Hartree): 0.143412
Internal energy at 0 K (Hartree): -401.911678
Internal energy at 298.15 K (Hartree): -401.901332
Enthalpy at 298.15 K (Hartree): -401.900387
Free energy at 298.15 K (Hartree): -401.947919
Heat capacity at 298.15 K (cal/mol K): 36.64
Atomization energy at 0 K (kcal/mol): -1777.9695678931
Atomization energy at 298.15 K (kcal/mol): -1787.4757017341
Atomization enthalpy at 298.15 K (kcal/mol): -1797.550986238
Atomization free energy at 298.15 K (kcal/mol): -1657.833597352