Molecule SMILES: CC12CC(OC1)C21CC1
Rotational constants A, B, C (GHz): 2.26323, 1.84579, 1.46677
Dipole moment mu (Debye): 1.7375
Isotropic polarizability alpha (Bohr^3): 82.24
HOMO energy (Hartree): -0.2323
LUMO energy (Hartree): 0.0807
HOMO-LUMO gap (Hartree): 0.313
Electronic spatial extent r2 (Bohr^2): 1023.9915
Zero-point vibrational energy (Hartree): 0.183199
Internal energy at 0 K (Hartree): -387.056009
Internal energy at 298.15 K (Hartree): -387.048007
Enthalpy at 298.15 K (Hartree): -387.047062
Free energy at 298.15 K (Hartree): -387.087906
Heat capacity at 298.15 K (cal/mol K): 32.613
Atomization energy at 0 K (kcal/mol): -2016.8001208021
Atomization energy at 298.15 K (kcal/mol): -2030.44342148
Atomization enthalpy at 298.15 K (kcal/mol): -2042.297693999
Atomization free energy at 298.15 K (kcal/mol): -1874.189915426