Molecule SMILES: COCCC(C)(O)C#C
Rotational constants A, B, C (GHz): 3.33479, 0.74735, 0.70265
Dipole moment mu (Debye): 0.2365
Isotropic polarizability alpha (Bohr^3): 82.13
HOMO energy (Hartree): -0.2517
LUMO energy (Hartree): 0.0358
HOMO-LUMO gap (Hartree): 0.2875
Electronic spatial extent r2 (Bohr^2): 1701.1721
Zero-point vibrational energy (Hartree): 0.177761
Internal energy at 0 K (Hartree): -424.178396
Internal energy at 298.15 K (Hartree): -424.167124
Enthalpy at 298.15 K (Hartree): -424.16618
Free energy at 298.15 K (Hartree): -424.215093
Heat capacity at 298.15 K (cal/mol K): 40.258
Atomization energy at 0 K (kcal/mol): -1956.9232120221
Atomization energy at 298.15 K (kcal/mol): -1968.513930761
Atomization enthalpy at 298.15 K (kcal/mol): -1980.368830789
Atomization free energy at 298.15 K (kcal/mol): -1817.0690261741