Molecule SMILES: COC1C(C)CC1(C)C
Rotational constants A, B, C (GHz): 1.99024, 1.40193, 1.08537
Dipole moment mu (Debye): 0.9723
Isotropic polarizability alpha (Bohr^3): 89.25
HOMO energy (Hartree): -0.2394
LUMO energy (Hartree): 0.0751
HOMO-LUMO gap (Hartree): 0.3145
Electronic spatial extent r2 (Bohr^2): 1318.5796
Zero-point vibrational energy (Hartree): 0.226357
Internal energy at 0 K (Hartree): -389.483749
Internal energy at 298.15 K (Hartree): -389.472777
Enthalpy at 298.15 K (Hartree): -389.471833
Free energy at 298.15 K (Hartree): -389.519266
Heat capacity at 298.15 K (cal/mol K): 40.737
Atomization energy at 0 K (kcal/mol): -2284.525580634
Atomization energy at 298.15 K (kcal/mol): -2299.859390558
Atomization enthalpy at 298.15 K (kcal/mol): -2314.086274606
Atomization free energy at 298.15 K (kcal/mol): -2117.4450342941