Molecule SMILES: CC(C)(CO)OCC#C
Rotational constants A, B, C (GHz): 3.5664, 0.78111, 0.75123
Dipole moment mu (Debye): 0.6911
Isotropic polarizability alpha (Bohr^3): 81.58
HOMO energy (Hartree): -0.2504
LUMO energy (Hartree): 0.0387
HOMO-LUMO gap (Hartree): 0.2892
Electronic spatial extent r2 (Bohr^2): 1595.8511
Zero-point vibrational energy (Hartree): 0.177453
Internal energy at 0 K (Hartree): -424.176748
Internal energy at 298.15 K (Hartree): -424.165475
Enthalpy at 298.15 K (Hartree): -424.16453
Free energy at 298.15 K (Hartree): -424.213585
Heat capacity at 298.15 K (cal/mol K): 40.537
Atomization energy at 0 K (kcal/mol): -1955.88907719
Atomization energy at 298.15 K (kcal/mol): -1967.4791684201
Atomization enthalpy at 298.15 K (kcal/mol): -1979.3334409391
Atomization free energy at 298.15 K (kcal/mol): -1816.1227426021