Molecule SMILES: COCC(C)C#CC#N
Rotational constants A, B, C (GHz): 4.25577, 0.58599, 0.52954
Dipole moment mu (Debye): 5.1155
Isotropic polarizability alpha (Bohr^3): 88.37
HOMO energy (Hartree): -0.2749
LUMO energy (Hartree): -0.0383
HOMO-LUMO gap (Hartree): 0.2365
Electronic spatial extent r2 (Bohr^2): 2010.9382
Zero-point vibrational energy (Hartree): 0.145525
Internal energy at 0 K (Hartree): -401.930859
Internal energy at 298.15 K (Hartree): -401.920516
Enthalpy at 298.15 K (Hartree): -401.919572
Free energy at 298.15 K (Hartree): -401.96723
Heat capacity at 298.15 K (cal/mol K): 35.285
Atomization energy at 0 K (kcal/mol): -1790.0058180221
Atomization energy at 298.15 K (kcal/mol): -1799.5138343901
Atomization enthalpy at 298.15 K (kcal/mol): -1809.589746403
Atomization free energy at 298.15 K (kcal/mol): -1669.9514236511