Molecule SMILES: CC1C2OC1(C)C2=O
Rotational constants A, B, C (GHz): 3.22856, 1.97334, 1.57117
Dipole moment mu (Debye): 2.9374
Isotropic polarizability alpha (Bohr^3): 65.65
HOMO energy (Hartree): -0.2498
LUMO energy (Hartree): -0.0066
HOMO-LUMO gap (Hartree): 0.2433
Electronic spatial extent r2 (Bohr^2): 864.1484
Zero-point vibrational energy (Hartree): 0.12825
Internal energy at 0 K (Hartree): -383.69415
Internal energy at 298.15 K (Hartree): -383.686334
Enthalpy at 298.15 K (Hartree): -383.68539
Free energy at 298.15 K (Hartree): -383.725959
Heat capacity at 298.15 K (cal/mol K): 28.992
Atomization energy at 0 K (kcal/mol): -1557.587779584
Atomization energy at 298.15 K (kcal/mol): -1566.903778198
Atomization enthalpy at 298.15 K (kcal/mol): -1575.79432571
Atomization free energy at 298.15 K (kcal/mol): -1450.535371693