Molecule SMILES: CC(C)C(C)(O)C#C
Rotational constants A, B, C (GHz): 2.63218, 1.72298, 1.37302
Dipole moment mu (Debye): 1.1489
Isotropic polarizability alpha (Bohr^3): 76.45
HOMO energy (Hartree): -0.2622
LUMO energy (Hartree): 0.0366
HOMO-LUMO gap (Hartree): 0.2988
Electronic spatial extent r2 (Bohr^2): 1022.1972
Zero-point vibrational energy (Hartree): 0.173054
Internal energy at 0 K (Hartree): -348.977724
Internal energy at 298.15 K (Hartree): -348.967724
Enthalpy at 298.15 K (Hartree): -348.96678
Free energy at 298.15 K (Hartree): -349.011409
Heat capacity at 298.15 K (cal/mol K): 37.659
Atomization energy at 0 K (kcal/mol): -1871.5236296851
Atomization energy at 298.15 K (kcal/mol): -1883.023987128
Atomization enthalpy at 298.15 K (kcal/mol): -1894.28651866
Atomization free energy at 298.15 K (kcal/mol): -1739.1625288061