Molecule SMILES: COC(C)(CC#C)C#C
Rotational constants A, B, C (GHz): 2.47131, 1.19531, 1.05275
Dipole moment mu (Debye): 1.0592
Isotropic polarizability alpha (Bohr^3): 83.47
HOMO energy (Hartree): -0.2561
LUMO energy (Hartree): 0.0314
HOMO-LUMO gap (Hartree): 0.2875
Electronic spatial extent r2 (Bohr^2): 1246.7606
Zero-point vibrational energy (Hartree): 0.153885
Internal energy at 0 K (Hartree): -385.810867
Internal energy at 298.15 K (Hartree): -385.800178
Enthalpy at 298.15 K (Hartree): -385.799233
Free energy at 298.15 K (Hartree): -385.846195
Heat capacity at 298.15 K (cal/mol K): 39.062
Atomization energy at 0 K (kcal/mol): -1863.313929438
Atomization energy at 298.15 K (kcal/mol): -1873.494007945
Atomization enthalpy at 298.15 K (kcal/mol): -1884.162288454
Atomization free energy at 298.15 K (kcal/mol): -1736.227669213