Molecule SMILES: COC(C)C#CC(C)O
Rotational constants A, B, C (GHz): 3.64626, 0.59601, 0.58061
Dipole moment mu (Debye): 2.6936
Isotropic polarizability alpha (Bohr^3): 85.97
HOMO energy (Hartree): -0.2503
LUMO energy (Hartree): 0.0353
HOMO-LUMO gap (Hartree): 0.2855
Electronic spatial extent r2 (Bohr^2): 2044.5122
Zero-point vibrational energy (Hartree): 0.178318
Internal energy at 0 K (Hartree): -424.183873
Internal energy at 298.15 K (Hartree): -424.172289
Enthalpy at 298.15 K (Hartree): -424.171345
Free energy at 298.15 K (Hartree): -424.222652
Heat capacity at 298.15 K (cal/mol K): 39.891
Atomization energy at 0 K (kcal/mol): -1960.3600788151
Atomization energy at 298.15 K (kcal/mol): -1971.7550147461
Atomization enthalpy at 298.15 K (kcal/mol): -1983.609914774
Atomization free energy at 298.15 K (kcal/mol): -1821.812366705