Molecule SMILES: CC12OC3CC1C2CC3
Rotational constants A, B, C (GHz): 2.70648, 1.72444, 1.58904
Dipole moment mu (Debye): 1.2127
Isotropic polarizability alpha (Bohr^3): 80.58
HOMO energy (Hartree): -0.2171
LUMO energy (Hartree): 0.0816
HOMO-LUMO gap (Hartree): 0.2987
Electronic spatial extent r2 (Bohr^2): 989.3914
Zero-point vibrational energy (Hartree): 0.185698
Internal energy at 0 K (Hartree): -387.109774
Internal energy at 298.15 K (Hartree): -387.102321
Enthalpy at 298.15 K (Hartree): -387.101377
Free energy at 298.15 K (Hartree): -387.141238
Heat capacity at 298.15 K (cal/mol K): 30.734
Atomization energy at 0 K (kcal/mol): -2050.5381421871
Atomization energy at 298.15 K (kcal/mol): -2064.525945306
Atomization enthalpy at 298.15 K (kcal/mol): -2076.380845334
Atomization free energy at 298.15 K (kcal/mol): -1907.656225414