Molecule SMILES: COC(CCO)C#C
Rotational constants A, B, C (GHz): 3.10002, 1.14289, 0.87291
Dipole moment mu (Debye): 1.5572
Isotropic polarizability alpha (Bohr^3): 70.71
HOMO energy (Hartree): -0.2582
LUMO energy (Hartree): 0.0339
HOMO-LUMO gap (Hartree): 0.2921
Electronic spatial extent r2 (Bohr^2): 1303.1873
Zero-point vibrational energy (Hartree): 0.150487
Internal energy at 0 K (Hartree): -384.885275
Internal energy at 298.15 K (Hartree): -384.875428
Enthalpy at 298.15 K (Hartree): -384.874484
Free energy at 298.15 K (Hartree): -384.920301
Heat capacity at 298.15 K (cal/mol K): 34.262
Atomization energy at 0 K (kcal/mol): -1677.177817295
Atomization energy at 298.15 K (kcal/mol): -1686.996450618
Atomization enthalpy at 298.15 K (kcal/mol): -1697.07299014
Atomization free energy at 298.15 K (kcal/mol): -1558.7731440851