Molecule SMILES: CC1C(C)C1(C)CC=O
Rotational constants A, B, C (GHz): 2.79762, 0.93644, 0.86757
Dipole moment mu (Debye): 2.9511
Isotropic polarizability alpha (Bohr^3): 86.92
HOMO energy (Hartree): -0.2404
LUMO energy (Hartree): -0.0185
HOMO-LUMO gap (Hartree): 0.2218
Electronic spatial extent r2 (Bohr^2): 1479.7271
Zero-point vibrational energy (Hartree): 0.202236
Internal energy at 0 K (Hartree): -388.29759
Internal energy at 298.15 K (Hartree): -388.286535
Enthalpy at 298.15 K (Hartree): -388.285591
Free energy at 298.15 K (Hartree): -388.334126
Heat capacity at 298.15 K (cal/mol K): 39.568
Atomization energy at 0 K (kcal/mol): -2168.0517526171
Atomization energy at 298.15 K (kcal/mol): -2181.5563738061
Atomization enthalpy at 298.15 K (kcal/mol): -2194.597265844
Atomization free energy at 298.15 K (kcal/mol): -2014.9815997201