Molecule SMILES: CCOCC(C)C#C
Rotational constants A, B, C (GHz): 5.34707, 0.85625, 0.76984
Dipole moment mu (Debye): 1.0076
Isotropic polarizability alpha (Bohr^3): 78.7
HOMO energy (Hartree): -0.2561
LUMO energy (Hartree): 0.0571
HOMO-LUMO gap (Hartree): 0.3131
Electronic spatial extent r2 (Bohr^2): 1508.4501
Zero-point vibrational energy (Hartree): 0.173754
Internal energy at 0 K (Hartree): -348.971059
Internal energy at 298.15 K (Hartree): -348.960948
Enthalpy at 298.15 K (Hartree): -348.960003
Free energy at 298.15 K (Hartree): -349.006507
Heat capacity at 298.15 K (cal/mol K): 35.536
Atomization energy at 0 K (kcal/mol): -1867.3412822001
Atomization energy at 298.15 K (kcal/mol): -1878.771986144
Atomization enthalpy at 298.15 K (kcal/mol): -1890.033890167
Atomization free energy at 298.15 K (kcal/mol): -1736.086479688