Molecule SMILES: CCC(C)(C=O)C#CC
Rotational constants A, B, C (GHz): 2.43411, 0.92653, 0.85082
Dipole moment mu (Debye): 2.651
Isotropic polarizability alpha (Bohr^3): 89.25
HOMO energy (Hartree): -0.2402
LUMO energy (Hartree): -0.0248
HOMO-LUMO gap (Hartree): 0.2153
Electronic spatial extent r2 (Bohr^2): 1539.9079
Zero-point vibrational energy (Hartree): 0.178063
Internal energy at 0 K (Hartree): -387.085543
Internal energy at 298.15 K (Hartree): -387.074048
Enthalpy at 298.15 K (Hartree): -387.073104
Free energy at 298.15 K (Hartree): -387.123693
Heat capacity at 298.15 K (cal/mol K): 39.646
Atomization energy at 0 K (kcal/mol): -2035.332971608
Atomization energy at 298.15 K (kcal/mol): -2046.7843833491
Atomization enthalpy at 298.15 K (kcal/mol): -2058.639283377
Atomization free energy at 298.15 K (kcal/mol): -1896.6465800091