Molecule SMILES: COC1(C)C2CC1C2
Rotational constants A, B, C (GHz): 3.45349, 1.94797, 1.56315
Dipole moment mu (Debye): 1.0459
Isotropic polarizability alpha (Bohr^3): 75.1
HOMO energy (Hartree): -0.2478
LUMO energy (Hartree): 0.0913
HOMO-LUMO gap (Hartree): 0.3391
Electronic spatial extent r2 (Bohr^2): 907.4807
Zero-point vibrational energy (Hartree): 0.176805
Internal energy at 0 K (Hartree): -348.94245
Internal energy at 298.15 K (Hartree): -348.934418
Enthalpy at 298.15 K (Hartree): -348.933474
Free energy at 298.15 K (Hartree): -348.974941
Heat capacity at 298.15 K (cal/mol K): 30.827
Atomization energy at 0 K (kcal/mol): -1849.388877219
Atomization energy at 298.15 K (kcal/mol): -1862.124172374
Atomization enthalpy at 298.15 K (kcal/mol): -1873.386703906
Atomization free energy at 298.15 K (kcal/mol): -1716.278530594