Molecule SMILES: COC(C)C(C)C#CC
Rotational constants A, B, C (GHz): 3.11116, 0.78063, 0.6629
Dipole moment mu (Debye): 1.1514
Isotropic polarizability alpha (Bohr^3): 91.94
HOMO energy (Hartree): -0.2398
LUMO energy (Hartree): 0.0622
HOMO-LUMO gap (Hartree): 0.302
Electronic spatial extent r2 (Bohr^2): 1790.2155
Zero-point vibrational energy (Hartree): 0.201683
Internal energy at 0 K (Hartree): -388.268116
Internal energy at 298.15 K (Hartree): -388.256111
Enthalpy at 298.15 K (Hartree): -388.255167
Free energy at 298.15 K (Hartree): -388.306774
Heat capacity at 298.15 K (cal/mol K): 41.31
Atomization energy at 0 K (kcal/mol): -2149.5565523511
Atomization energy at 298.15 K (kcal/mol): -2162.46503999
Atomization enthalpy at 298.15 K (kcal/mol): -2175.505932028
Atomization free energy at 298.15 K (kcal/mol): -1997.8179735521