Molecule SMILES: COC(CC(C)O)C#C
Rotational constants A, B, C (GHz): 2.45244, 0.93231, 0.78491
Dipole moment mu (Debye): 1.0047
Isotropic polarizability alpha (Bohr^3): 82.13
HOMO energy (Hartree): -0.2551
LUMO energy (Hartree): 0.0414
HOMO-LUMO gap (Hartree): 0.2965
Electronic spatial extent r2 (Bohr^2): 1560.1631
Zero-point vibrational energy (Hartree): 0.178252
Internal energy at 0 K (Hartree): -424.181338
Internal energy at 298.15 K (Hartree): -424.170189
Enthalpy at 298.15 K (Hartree): -424.169245
Free energy at 298.15 K (Hartree): -424.21793
Heat capacity at 298.15 K (cal/mol K): 39.854
Atomization energy at 0 K (kcal/mol): -1958.7693435001
Atomization energy at 298.15 K (kcal/mol): -1970.437245846
Atomization enthalpy at 298.15 K (kcal/mol): -1982.292145874
Atomization free energy at 298.15 K (kcal/mol): -1818.8492692071