Molecule SMILES: CCC(=O)C(C)(C)C#C
Rotational constants A, B, C (GHz): 2.58642, 1.10477, 0.96077
Dipole moment mu (Debye): 2.7472
Isotropic polarizability alpha (Bohr^3): 84.85
HOMO energy (Hartree): -0.2412
LUMO energy (Hartree): -0.0128
HOMO-LUMO gap (Hartree): 0.2284
Electronic spatial extent r2 (Bohr^2): 1364.8732
Zero-point vibrational energy (Hartree): 0.177705
Internal energy at 0 K (Hartree): -387.082167
Internal energy at 298.15 K (Hartree): -387.071108
Enthalpy at 298.15 K (Hartree): -387.070164
Free energy at 298.15 K (Hartree): -387.118349
Heat capacity at 298.15 K (cal/mol K): 40.233
Atomization energy at 0 K (kcal/mol): -2033.2145012241
Atomization energy at 298.15 K (kcal/mol): -2044.939506889
Atomization enthalpy at 298.15 K (kcal/mol): -2056.794406917
Atomization free energy at 298.15 K (kcal/mol): -1893.293171913