Molecule SMILES: CC(C#C)(C#N)C1CC1
Rotational constants A, B, C (GHz): 1.97205, 1.46237, 1.24229
Dipole moment mu (Debye): 3.8994
Isotropic polarizability alpha (Bohr^3): 81.3
HOMO energy (Hartree): -0.2865
LUMO energy (Hartree): 0.0115
HOMO-LUMO gap (Hartree): 0.298
Electronic spatial extent r2 (Bohr^2): 1143.5396
Zero-point vibrational energy (Hartree): 0.145288
Internal energy at 0 K (Hartree): -364.775941
Internal energy at 298.15 K (Hartree): -364.766417
Enthalpy at 298.15 K (Hartree): -364.765472
Free energy at 298.15 K (Hartree): -364.810043
Heat capacity at 298.15 K (cal/mol K): 35.381
Atomization energy at 0 K (kcal/mol): -1829.469231523
Atomization energy at 298.15 K (kcal/mol): -1839.4918052711
Atomization enthalpy at 298.15 K (kcal/mol): -1849.567089775
Atomization free energy at 298.15 K (kcal/mol): -1708.2470429031