Molecule SMILES: CC1CC23CC(C2)C3O1
Rotational constants A, B, C (GHz): 3.65253, 1.38184, 1.29866
Dipole moment mu (Debye): 1.3715
Isotropic polarizability alpha (Bohr^3): 82.78
HOMO energy (Hartree): -0.2479
LUMO energy (Hartree): 0.0893
HOMO-LUMO gap (Hartree): 0.3372
Electronic spatial extent r2 (Bohr^2): 1080.8734
Zero-point vibrational energy (Hartree): 0.184482
Internal energy at 0 K (Hartree): -387.0289
Internal energy at 298.15 K (Hartree): -387.021449
Enthalpy at 298.15 K (Hartree): -387.020505
Free energy at 298.15 K (Hartree): -387.060664
Heat capacity at 298.15 K (cal/mol K): 30.878
Atomization energy at 0 K (kcal/mol): -1999.7889793211
Atomization energy at 298.15 K (kcal/mol): -2013.7780374581
Atomization enthalpy at 298.15 K (kcal/mol): -2025.632937486
Atomization free energy at 298.15 K (kcal/mol): -1857.095315248