Molecule SMILES: CC(C)OC(C)C#C
Rotational constants A, B, C (GHz): 2.99003, 1.40527, 1.01679
Dipole moment mu (Debye): 0.9378
Isotropic polarizability alpha (Bohr^3): 77.87
HOMO energy (Hartree): -0.2548
LUMO energy (Hartree): 0.0411
HOMO-LUMO gap (Hartree): 0.2959
Electronic spatial extent r2 (Bohr^2): 1204.1879
Zero-point vibrational energy (Hartree): 0.172925
Internal energy at 0 K (Hartree): -348.97196
Internal energy at 298.15 K (Hartree): -348.961901
Enthalpy at 298.15 K (Hartree): -348.960957
Free energy at 298.15 K (Hartree): -349.007271
Heat capacity at 298.15 K (cal/mol K): 36.377
Atomization energy at 0 K (kcal/mol): -1867.9066678091
Atomization energy at 298.15 K (kcal/mol): -1879.3700022211
Atomization enthalpy at 298.15 K (kcal/mol): -1890.632533753
Atomization free energy at 298.15 K (kcal/mol): -1736.565896564