Molecule SMILES: C1CC11CC2CC(C2)O1
Rotational constants A, B, C (GHz): 3.34911, 1.47125, 1.37332
Dipole moment mu (Debye): 1.3214
Isotropic polarizability alpha (Bohr^3): 81.81
HOMO energy (Hartree): -0.2226
LUMO energy (Hartree): 0.0853
HOMO-LUMO gap (Hartree): 0.3079
Electronic spatial extent r2 (Bohr^2): 1044.3643
Zero-point vibrational energy (Hartree): 0.184769
Internal energy at 0 K (Hartree): -387.065381
Internal energy at 298.15 K (Hartree): -387.058111
Enthalpy at 298.15 K (Hartree): -387.057166
Free energy at 298.15 K (Hartree): -387.096694
Heat capacity at 298.15 K (cal/mol K): 30.849
Atomization energy at 0 K (kcal/mol): -2022.6811351501
Atomization energy at 298.15 K (kcal/mol): -2036.7837724161
Atomization enthalpy at 298.15 K (kcal/mol): -2048.638044935
Atomization free energy at 298.15 K (kcal/mol): -1879.7044645181