Molecule SMILES: C1CC(=O)CC2(C1)CC2
Rotational constants A, B, C (GHz): 2.57487, 1.43267, 1.08637
Dipole moment mu (Debye): 2.9296
Isotropic polarizability alpha (Bohr^3): 82.36
HOMO energy (Hartree): -0.2306
LUMO energy (Hartree): -0.0089
HOMO-LUMO gap (Hartree): 0.2217
Electronic spatial extent r2 (Bohr^2): 1179.3735
Zero-point vibrational energy (Hartree): 0.184029
Internal energy at 0 K (Hartree): -387.121526
Internal energy at 298.15 K (Hartree): -387.11332
Enthalpy at 298.15 K (Hartree): -387.112376
Free energy at 298.15 K (Hartree): -387.154315
Heat capacity at 298.15 K (cal/mol K): 32.644
Atomization energy at 0 K (kcal/mol): -2057.9126279551
Atomization energy at 298.15 K (kcal/mol): -2071.4279167971
Atomization enthalpy at 298.15 K (kcal/mol): -2083.282816825
Atomization free energy at 298.15 K (kcal/mol): -1915.8621606071