Molecule SMILES: COC(C)C(C#C)C#N
Rotational constants A, B, C (GHz): 2.07179, 1.32131, 0.85244
Dipole moment mu (Debye): 3.8016
Isotropic polarizability alpha (Bohr^3): 78.48
HOMO energy (Hartree): -0.2699
LUMO energy (Hartree): 0.0139
HOMO-LUMO gap (Hartree): 0.2838
Electronic spatial extent r2 (Bohr^2): 1344.2523
Zero-point vibrational energy (Hartree): 0.143799
Internal energy at 0 K (Hartree): -401.913663
Internal energy at 298.15 K (Hartree): -401.903172
Enthalpy at 298.15 K (Hartree): -401.902227
Free energy at 298.15 K (Hartree): -401.94981
Heat capacity at 298.15 K (cal/mol K): 36.6
Atomization energy at 0 K (kcal/mol): -1779.2151732581
Atomization energy at 298.15 K (kcal/mol): -1788.630318294
Atomization enthalpy at 298.15 K (kcal/mol): -1798.705602798
Atomization free energy at 298.15 K (kcal/mol): -1659.020216871