Molecule SMILES: CC(C)C(O)C#C
Rotational constants A, B, C (GHz): 4.03849, 1.83698, 1.5938
Dipole moment mu (Debye): 1.3225
Isotropic polarizability alpha (Bohr^3): 65.73
HOMO energy (Hartree): -0.2636
LUMO energy (Hartree): 0.0312
HOMO-LUMO gap (Hartree): 0.2948
Electronic spatial extent r2 (Bohr^2): 851.9154
Zero-point vibrational energy (Hartree): 0.145386
Internal energy at 0 K (Hartree): -309.686862
Internal energy at 298.15 K (Hartree): -309.678138
Enthalpy at 298.15 K (Hartree): -309.677194
Free energy at 298.15 K (Hartree): -309.719333
Heat capacity at 298.15 K (cal/mol K): 31.694
Atomization energy at 0 K (kcal/mol): -1593.1957777891
Atomization energy at 298.15 K (kcal/mol): -1602.830550975
Atomization enthalpy at 298.15 K (kcal/mol): -1612.314722001
Atomization free energy at 298.15 K (kcal/mol): -1482.5709611611