Molecule SMILES: CC(=O)CC(C)(C)C#C
Rotational constants A, B, C (GHz): 2.8058, 1.00259, 0.8892
Dipole moment mu (Debye): 2.1709
Isotropic polarizability alpha (Bohr^3): 85.04
HOMO energy (Hartree): -0.2461
LUMO energy (Hartree): -0.0175
HOMO-LUMO gap (Hartree): 0.2286
Electronic spatial extent r2 (Bohr^2): 1417.1252
Zero-point vibrational energy (Hartree): 0.177358
Internal energy at 0 K (Hartree): -387.087227
Internal energy at 298.15 K (Hartree): -387.076095
Enthalpy at 298.15 K (Hartree): -387.075151
Free energy at 298.15 K (Hartree): -387.124581
Heat capacity at 298.15 K (cal/mol K): 40.27
Atomization energy at 0 K (kcal/mol): -2036.389696764
Atomization energy at 298.15 K (kcal/mol): -2048.068894272
Atomization enthalpy at 298.15 K (kcal/mol): -2059.9237943
Atomization free energy at 298.15 K (kcal/mol): -1897.203808001