Molecule SMILES: COC(C)(CO)C#CC
Rotational constants A, B, C (GHz): 2.36947, 0.97126, 0.87576
Dipole moment mu (Debye): 2.6611
Isotropic polarizability alpha (Bohr^3): 84.02
HOMO energy (Hartree): -0.246
LUMO energy (Hartree): 0.0359
HOMO-LUMO gap (Hartree): 0.2819
Electronic spatial extent r2 (Bohr^2): 1488.5009
Zero-point vibrational energy (Hartree): 0.178255
Internal energy at 0 K (Hartree): -424.191518
Internal energy at 298.15 K (Hartree): -424.179938
Enthalpy at 298.15 K (Hartree): -424.178994
Free energy at 298.15 K (Hartree): -424.229623
Heat capacity at 298.15 K (cal/mol K): 40.161
Atomization energy at 0 K (kcal/mol): -1965.15738512
Atomization energy at 298.15 K (kcal/mol): -1976.5548310871
Atomization enthalpy at 298.15 K (kcal/mol): -1988.409731115
Atomization free energy at 298.15 K (kcal/mol): -1826.186731944