Molecule SMILES: CC(CC(C)=O)C1CC1
Rotational constants A, B, C (GHz): 3.16386, 0.82481, 0.75249
Dipole moment mu (Debye): 2.5207
Isotropic polarizability alpha (Bohr^3): 86.43
HOMO energy (Hartree): -0.2414
LUMO energy (Hartree): -0.0081
HOMO-LUMO gap (Hartree): 0.2333
Electronic spatial extent r2 (Bohr^2): 1638.5765
Zero-point vibrational energy (Hartree): 0.202899
Internal energy at 0 K (Hartree): -388.308608
Internal energy at 298.15 K (Hartree): -388.297925
Enthalpy at 298.15 K (Hartree): -388.296981
Free energy at 298.15 K (Hartree): -388.34525
Heat capacity at 298.15 K (cal/mol K): 38.635
Atomization energy at 0 K (kcal/mol): -2174.965646779
Atomization energy at 298.15 K (kcal/mol): -2188.7037013161
Atomization enthalpy at 298.15 K (kcal/mol): -2201.744593354
Atomization free energy at 298.15 K (kcal/mol): -2021.9620098361