Molecule SMILES: CC(C)(CCC=O)C#C
Rotational constants A, B, C (GHz): 3.01633, 0.76382, 0.71904
Dipole moment mu (Debye): 2.5193
Isotropic polarizability alpha (Bohr^3): 86.23
HOMO energy (Hartree): -0.2505
LUMO energy (Hartree): -0.0229
HOMO-LUMO gap (Hartree): 0.2276
Electronic spatial extent r2 (Bohr^2): 1649.2591
Zero-point vibrational energy (Hartree): 0.177964
Internal energy at 0 K (Hartree): -387.072662
Internal energy at 298.15 K (Hartree): -387.061722
Enthalpy at 298.15 K (Hartree): -387.060778
Free energy at 298.15 K (Hartree): -387.109267
Heat capacity at 298.15 K (cal/mol K): 39.374
Atomization energy at 0 K (kcal/mol): -2027.250028179
Atomization energy at 298.15 K (kcal/mol): -2039.0497074151
Atomization enthalpy at 298.15 K (kcal/mol): -2050.904607443
Atomization free energy at 298.15 K (kcal/mol): -1887.5941351751