Molecule SMILES: CC#CC(C)C(C)C=O
Rotational constants A, B, C (GHz): 3.19021, 0.78749, 0.66948
Dipole moment mu (Debye): 2.9785
Isotropic polarizability alpha (Bohr^3): 89.25
HOMO energy (Hartree): -0.2425
LUMO energy (Hartree): -0.0217
HOMO-LUMO gap (Hartree): 0.2208
Electronic spatial extent r2 (Bohr^2): 1715.4605
Zero-point vibrational energy (Hartree): 0.178162
Internal energy at 0 K (Hartree): -387.086025
Internal energy at 298.15 K (Hartree): -387.074529
Enthalpy at 298.15 K (Hartree): -387.073585
Free energy at 298.15 K (Hartree): -387.124539
Heat capacity at 298.15 K (cal/mol K): 39.196
Atomization energy at 0 K (kcal/mol): -2035.6354309461
Atomization energy at 298.15 K (kcal/mol): -2047.0862151781
Atomization enthalpy at 298.15 K (kcal/mol): -2058.941115206
Atomization free energy at 298.15 K (kcal/mol): -1897.1774526231