Molecule SMILES: CC12C3CC1CC2(O)C3
Rotational constants A, B, C (GHz): 2.29399, 1.79954, 1.59112
Dipole moment mu (Debye): 0.9622
Isotropic polarizability alpha (Bohr^3): 81.75
HOMO energy (Hartree): -0.2372
LUMO energy (Hartree): 0.0798
HOMO-LUMO gap (Hartree): 0.317
Electronic spatial extent r2 (Bohr^2): 1000.2117
Zero-point vibrational energy (Hartree): 0.182564
Internal energy at 0 K (Hartree): -387.06092
Internal energy at 298.15 K (Hartree): -387.052583
Enthalpy at 298.15 K (Hartree): -387.051639
Free energy at 298.15 K (Hartree): -387.093083
Heat capacity at 298.15 K (cal/mol K): 33.516
Atomization energy at 0 K (kcal/mol): -2019.8818175011
Atomization energy at 298.15 K (kcal/mol): -2033.3149026641
Atomization enthalpy at 298.15 K (kcal/mol): -2045.169802692
Atomization free energy at 298.15 K (kcal/mol): -1877.4385295191