Molecule SMILES: COCC(C)(O)C#CC
Rotational constants A, B, C (GHz): 1.88516, 1.02124, 0.78475
Dipole moment mu (Debye): 1.1185
Isotropic polarizability alpha (Bohr^3): 84.66
HOMO energy (Hartree): -0.247
LUMO energy (Hartree): 0.0422
HOMO-LUMO gap (Hartree): 0.2892
Electronic spatial extent r2 (Bohr^2): 1599.3595
Zero-point vibrational energy (Hartree): 0.177494
Internal energy at 0 K (Hartree): -424.190796
Internal energy at 298.15 K (Hartree): -424.178896
Enthalpy at 298.15 K (Hartree): -424.177951
Free energy at 298.15 K (Hartree): -424.229587
Heat capacity at 298.15 K (cal/mol K): 40.567
Atomization energy at 0 K (kcal/mol): -1964.704323622
Atomization energy at 298.15 K (kcal/mol): -1975.9009667091
Atomization enthalpy at 298.15 K (kcal/mol): -1987.755239228
Atomization free energy at 298.15 K (kcal/mol): -1826.16414162