Molecule SMILES: CC(O)C(C)OCC#C
Rotational constants A, B, C (GHz): 2.50187, 0.90666, 0.78619
Dipole moment mu (Debye): 2.1031
Isotropic polarizability alpha (Bohr^3): 81.53
HOMO energy (Hartree): -0.256
LUMO energy (Hartree): 0.0261
HOMO-LUMO gap (Hartree): 0.2821
Electronic spatial extent r2 (Bohr^2): 1552.1068
Zero-point vibrational energy (Hartree): 0.178108
Internal energy at 0 K (Hartree): -424.183455
Internal energy at 298.15 K (Hartree): -424.172388
Enthalpy at 298.15 K (Hartree): -424.171444
Free energy at 298.15 K (Hartree): -424.220663
Heat capacity at 298.15 K (cal/mol K): 39.682
Atomization energy at 0 K (kcal/mol): -1960.097780053
Atomization energy at 298.15 K (kcal/mol): -1971.8171381371
Atomization enthalpy at 298.15 K (kcal/mol): -1983.672038165
Atomization free energy at 298.15 K (kcal/mol): -1820.564251304