Molecule SMILES: COCC(C)(OC)C#C
Rotational constants A, B, C (GHz): 2.23295, 1.1108, 1.00844
Dipole moment mu (Debye): 1.9802
Isotropic polarizability alpha (Bohr^3): 81.82
HOMO energy (Hartree): -0.2566
LUMO energy (Hartree): 0.0393
HOMO-LUMO gap (Hartree): 0.2959
Electronic spatial extent r2 (Bohr^2): 1357.3002
Zero-point vibrational energy (Hartree): 0.177571
Internal energy at 0 K (Hartree): -424.166744
Internal energy at 298.15 K (Hartree): -424.155535
Enthalpy at 298.15 K (Hartree): -424.154591
Free energy at 298.15 K (Hartree): -424.202976
Heat capacity at 298.15 K (cal/mol K): 39.804
Atomization energy at 0 K (kcal/mol): -1949.6114771541
Atomization energy at 298.15 K (kcal/mol): -1961.2417289601
Atomization enthalpy at 298.15 K (kcal/mol): -1973.096628988
Atomization free energy at 298.15 K (kcal/mol): -1809.465499621