Molecule SMILES: C1CC11CC2CC2O1
Rotational constants A, B, C (GHz): 4.3982, 1.81171, 1.69491
Dipole moment mu (Debye): 1.2547
Isotropic polarizability alpha (Bohr^3): 70.74
HOMO energy (Hartree): -0.218
LUMO energy (Hartree): 0.0898
HOMO-LUMO gap (Hartree): 0.3078
Electronic spatial extent r2 (Bohr^2): 844.4021
Zero-point vibrational energy (Hartree): 0.154981
Internal energy at 0 K (Hartree): -347.777421
Internal energy at 298.15 K (Hartree): -347.770743
Enthalpy at 298.15 K (Hartree): -347.769799
Free energy at 298.15 K (Hartree): -347.807959
Heat capacity at 298.15 K (cal/mol K): 27.37
Atomization energy at 0 K (kcal/mol): -1746.1743143721
Atomization energy at 298.15 K (kcal/mol): -1757.982151225
Atomization enthalpy at 298.15 K (kcal/mol): -1768.058690747
Atomization free energy at 298.15 K (kcal/mol): -1625.209404442