Molecule SMILES: CC(C)C(=O)C(C)C
Rotational constants A, B, C (GHz): 3.02745, 1.2658, 1.22589
Dipole moment mu (Debye): 2.4684
Isotropic polarizability alpha (Bohr^3): 78.32
HOMO energy (Hartree): -0.2347
LUMO energy (Hartree): -0.0083
HOMO-LUMO gap (Hartree): 0.2264
Electronic spatial extent r2 (Bohr^2): 1189.0066
Zero-point vibrational energy (Hartree): 0.197241
Internal energy at 0 K (Hartree): -350.242277
Internal energy at 298.15 K (Hartree): -350.231787
Enthalpy at 298.15 K (Hartree): -350.230843
Free energy at 298.15 K (Hartree): -350.278018
Heat capacity at 298.15 K (cal/mol K): 37.32
Atomization energy at 0 K (kcal/mol): -2037.190398248
Atomization energy at 298.15 K (kcal/mol): -2050.1603817691
Atomization enthalpy at 298.15 K (kcal/mol): -2062.608905311
Atomization free energy at 298.15 K (kcal/mol): -1892.748494101