Molecule SMILES: CC1C(=O)C(C)C1(C)C
Rotational constants A, B, C (GHz): 1.76403, 1.71588, 1.13108
Dipole moment mu (Debye): 2.789
Isotropic polarizability alpha (Bohr^3): 85.73
HOMO energy (Hartree): -0.2307
LUMO energy (Hartree): -0.0094
HOMO-LUMO gap (Hartree): 0.2213
Electronic spatial extent r2 (Bohr^2): 1234.0097
Zero-point vibrational energy (Hartree): 0.202443
Internal energy at 0 K (Hartree): -388.318841
Internal energy at 298.15 K (Hartree): -388.308167
Enthalpy at 298.15 K (Hartree): -388.307223
Free energy at 298.15 K (Hartree): -388.353864
Heat capacity at 298.15 K (cal/mol K): 39.675
Atomization energy at 0 K (kcal/mol): -2181.3869463761
Atomization energy at 298.15 K (kcal/mol): -2195.1306484941
Atomization enthalpy at 298.15 K (kcal/mol): -2208.171540532
Atomization free energy at 298.15 K (kcal/mol): -2027.367372362