Molecule SMILES: CC(CO)C1=CCCC1
Rotational constants A, B, C (GHz): 3.37952, 0.84749, 0.83625
Dipole moment mu (Debye): 1.3425
Isotropic polarizability alpha (Bohr^3): 88.45
HOMO energy (Hartree): -0.226
LUMO energy (Hartree): 0.0317
HOMO-LUMO gap (Hartree): 0.2577
Electronic spatial extent r2 (Bohr^2): 1537.9511
Zero-point vibrational energy (Hartree): 0.205784
Internal energy at 0 K (Hartree): -388.307167
Internal energy at 298.15 K (Hartree): -388.297119
Enthalpy at 298.15 K (Hartree): -388.296175
Free energy at 298.15 K (Hartree): -388.342661
Heat capacity at 298.15 K (cal/mol K): 36.969
Atomization energy at 0 K (kcal/mol): -2174.06140631
Atomization energy at 298.15 K (kcal/mol): -2188.197929062
Atomization enthalpy at 298.15 K (kcal/mol): -2201.2388211
Atomization free energy at 298.15 K (kcal/mol): -2020.337389035