Molecule SMILES: CC(CCC=O)CC#C
Rotational constants A, B, C (GHz): 5.68586, 0.55516, 0.5279
Dipole moment mu (Debye): 2.1967
Isotropic polarizability alpha (Bohr^3): 86.57
HOMO energy (Hartree): -0.2511
LUMO energy (Hartree): -0.0228
HOMO-LUMO gap (Hartree): 0.2283
Electronic spatial extent r2 (Bohr^2): 2035.9769
Zero-point vibrational energy (Hartree): 0.178573
Internal energy at 0 K (Hartree): -387.073947
Internal energy at 298.15 K (Hartree): -387.063053
Enthalpy at 298.15 K (Hartree): -387.062109
Free energy at 298.15 K (Hartree): -387.111199
Heat capacity at 298.15 K (cal/mol K): 38.288
Atomization energy at 0 K (kcal/mol): -2028.056377244
Atomization energy at 298.15 K (kcal/mol): -2039.8849218941
Atomization enthalpy at 298.15 K (kcal/mol): -2051.739821922
Atomization free energy at 298.15 K (kcal/mol): -1888.8064825631