Molecule SMILES: CC(=O)C1CC2(C1)CC2
Rotational constants A, B, C (GHz): 4.1762, 0.90238, 0.84325
Dipole moment mu (Debye): 2.6139
Isotropic polarizability alpha (Bohr^3): 84.34
HOMO energy (Hartree): -0.2387
LUMO energy (Hartree): -0.009
HOMO-LUMO gap (Hartree): 0.2297
Electronic spatial extent r2 (Bohr^2): 1453.9817
Zero-point vibrational energy (Hartree): 0.180969
Internal energy at 0 K (Hartree): -387.089497
Internal energy at 298.15 K (Hartree): -387.080107
Enthalpy at 298.15 K (Hartree): -387.079163
Free energy at 298.15 K (Hartree): -387.124748
Heat capacity at 298.15 K (cal/mol K): 34.83
Atomization energy at 0 K (kcal/mol): -2037.814142194
Atomization energy at 298.15 K (kcal/mol): -2050.58646038
Atomization enthalpy at 298.15 K (kcal/mol): -2062.441360408
Atomization free energy at 298.15 K (kcal/mol): -1897.308602004