Molecule SMILES: CC(O)C(C)(CO)C#C
Rotational constants A, B, C (GHz): 1.74437, 1.4776, 1.20839
Dipole moment mu (Debye): 1.8443
Isotropic polarizability alpha (Bohr^3): 79.96
HOMO energy (Hartree): -0.254
LUMO energy (Hartree): 0.0401
HOMO-LUMO gap (Hartree): 0.2941
Electronic spatial extent r2 (Bohr^2): 1207.9157
Zero-point vibrational energy (Hartree): 0.178944
Internal energy at 0 K (Hartree): -424.191648
Internal energy at 298.15 K (Hartree): -424.180745
Enthalpy at 298.15 K (Hartree): -424.179801
Free energy at 298.15 K (Hartree): -424.227102
Heat capacity at 298.15 K (cal/mol K): 40.659
Atomization energy at 0 K (kcal/mol): -1965.2389612901
Atomization energy at 298.15 K (kcal/mol): -1977.06123085
Atomization enthalpy at 298.15 K (kcal/mol): -1988.916130878
Atomization free energy at 298.15 K (kcal/mol): -1824.604781755