Molecule SMILES: CC(=O)C(C)(C)CC#C
Rotational constants A, B, C (GHz): 3.02116, 1.0323, 0.93492
Dipole moment mu (Debye): 2.4916
Isotropic polarizability alpha (Bohr^3): 84.41
HOMO energy (Hartree): -0.2429
LUMO energy (Hartree): -0.0145
HOMO-LUMO gap (Hartree): 0.2284
Electronic spatial extent r2 (Bohr^2): 1354.5248
Zero-point vibrational energy (Hartree): 0.177609
Internal energy at 0 K (Hartree): -387.086927
Internal energy at 298.15 K (Hartree): -387.075942
Enthalpy at 298.15 K (Hartree): -387.074998
Free energy at 298.15 K (Hartree): -387.122843
Heat capacity at 298.15 K (cal/mol K): 40.188
Atomization energy at 0 K (kcal/mol): -2036.2014440641
Atomization energy at 298.15 K (kcal/mol): -2047.972885395
Atomization enthalpy at 298.15 K (kcal/mol): -2059.827785423
Atomization free energy at 298.15 K (kcal/mol): -1896.113197359