Molecule SMILES: CC(C)(C#N)OCC#C
Rotational constants A, B, C (GHz): 2.94647, 0.90383, 0.81903
Dipole moment mu (Debye): 4.6339
Isotropic polarizability alpha (Bohr^3): 79.22
HOMO energy (Hartree): -0.2707
LUMO energy (Hartree): 0.0088
HOMO-LUMO gap (Hartree): 0.2795
Electronic spatial extent r2 (Bohr^2): 1455.3082
Zero-point vibrational energy (Hartree): 0.143124
Internal energy at 0 K (Hartree): -401.912013
Internal energy at 298.15 K (Hartree): -401.901554
Enthalpy at 298.15 K (Hartree): -401.90061
Free energy at 298.15 K (Hartree): -401.948789
Heat capacity at 298.15 K (cal/mol K): 37.142
Atomization energy at 0 K (kcal/mol): -1778.1797834081
Atomization energy at 298.15 K (kcal/mol): -1787.615008732
Atomization enthalpy at 298.15 K (kcal/mol): -1797.690920745
Atomization free energy at 298.15 K (kcal/mol): -1658.379530182