Molecule SMILES: COC1(C)CCC1(C)C
Rotational constants A, B, C (GHz): 2.23592, 1.31836, 1.26607
Dipole moment mu (Debye): 0.9918
Isotropic polarizability alpha (Bohr^3): 88.64
HOMO energy (Hartree): -0.2405
LUMO energy (Hartree): 0.0794
HOMO-LUMO gap (Hartree): 0.3199
Electronic spatial extent r2 (Bohr^2): 1244.3942
Zero-point vibrational energy (Hartree): 0.226246
Internal energy at 0 K (Hartree): -389.484373
Internal energy at 298.15 K (Hartree): -389.47369
Enthalpy at 298.15 K (Hartree): -389.472746
Free energy at 298.15 K (Hartree): -389.518998
Heat capacity at 298.15 K (cal/mol K): 41.098
Atomization energy at 0 K (kcal/mol): -2284.9171462501
Atomization energy at 298.15 K (kcal/mol): -2300.432306275
Atomization enthalpy at 298.15 K (kcal/mol): -2314.659190323
Atomization free energy at 298.15 K (kcal/mol): -2117.2768618821