Molecule SMILES: CC1CC(=O)C(C)C1C
Rotational constants A, B, C (GHz): 2.33199, 1.39916, 1.02328
Dipole moment mu (Debye): 2.845
Isotropic polarizability alpha (Bohr^3): 85.02
HOMO energy (Hartree): -0.2319
LUMO energy (Hartree): -0.0104
HOMO-LUMO gap (Hartree): 0.2215
Electronic spatial extent r2 (Bohr^2): 1273.434
Zero-point vibrational energy (Hartree): 0.204856
Internal energy at 0 K (Hartree): -388.340162
Internal energy at 298.15 K (Hartree): -388.330358
Enthalpy at 298.15 K (Hartree): -388.329414
Free energy at 298.15 K (Hartree): -388.374378
Heat capacity at 298.15 K (cal/mol K): 37.476
Atomization energy at 0 K (kcal/mol): -2194.7660657651
Atomization energy at 298.15 K (kcal/mol): -2209.055700713
Atomization enthalpy at 298.15 K (kcal/mol): -2222.096592751
Atomization free energy at 298.15 K (kcal/mol): -2040.240091988