Molecule SMILES: CC(C)C(CC=O)C#C
Rotational constants A, B, C (GHz): 2.08426, 1.09559, 0.86953
Dipole moment mu (Debye): 2.2092
Isotropic polarizability alpha (Bohr^3): 85.14
HOMO energy (Hartree): -0.2519
LUMO energy (Hartree): -0.0279
HOMO-LUMO gap (Hartree): 0.224
Electronic spatial extent r2 (Bohr^2): 1428.143
Zero-point vibrational energy (Hartree): 0.17822
Internal energy at 0 K (Hartree): -387.073376
Internal energy at 298.15 K (Hartree): -387.062497
Enthalpy at 298.15 K (Hartree): -387.061553
Free energy at 298.15 K (Hartree): -387.110081
Heat capacity at 298.15 K (cal/mol K): 38.909
Atomization energy at 0 K (kcal/mol): -2027.6980696051
Atomization energy at 298.15 K (kcal/mol): -2039.5360268901
Atomization enthalpy at 298.15 K (kcal/mol): -2051.390926918
Atomization free energy at 298.15 K (kcal/mol): -1888.1049275011