Molecule SMILES: CC1CC(C)=CC1=O
Rotational constants A, B, C (GHz): 3.48341, 1.64664, 1.19088
Dipole moment mu (Debye): 3.9776
Isotropic polarizability alpha (Bohr^3): 76.02
HOMO energy (Hartree): -0.2298
LUMO energy (Hartree): -0.0366
HOMO-LUMO gap (Hartree): 0.1932
Electronic spatial extent r2 (Bohr^2): 1034.7519
Zero-point vibrational energy (Hartree): 0.153381
Internal energy at 0 K (Hartree): -347.860285
Internal energy at 298.15 K (Hartree): -347.85206
Enthalpy at 298.15 K (Hartree): -347.851115
Free energy at 298.15 K (Hartree): -347.893104
Heat capacity at 298.15 K (cal/mol K): 30.242
Atomization energy at 0 K (kcal/mol): -1798.172220148
Atomization energy at 298.15 K (kcal/mol): -1809.0093005781
Atomization enthalpy at 298.15 K (kcal/mol): -1819.085212591
Atomization free energy at 298.15 K (kcal/mol): -1678.6386582471