Molecule SMILES: COC(C)C(OC)C#C
Rotational constants A, B, C (GHz): 2.00184, 1.32572, 0.85905
Dipole moment mu (Debye): 0.957
Isotropic polarizability alpha (Bohr^3): 82.15
HOMO energy (Hartree): -0.2436
LUMO energy (Hartree): 0.0334
HOMO-LUMO gap (Hartree): 0.277
Electronic spatial extent r2 (Bohr^2): 1398.0993
Zero-point vibrational energy (Hartree): 0.177819
Internal energy at 0 K (Hartree): -424.168598
Internal energy at 298.15 K (Hartree): -424.157352
Enthalpy at 298.15 K (Hartree): -424.156408
Free energy at 298.15 K (Hartree): -424.205234
Heat capacity at 298.15 K (cal/mol K): 39.537
Atomization energy at 0 K (kcal/mol): -1950.77487884
Atomization energy at 298.15 K (kcal/mol): -1962.381912813
Atomization enthalpy at 298.15 K (kcal/mol): -1974.236812841
Atomization free energy at 298.15 K (kcal/mol): -1810.8824149431