Molecule SMILES: CC1CC2OC2C2CC12
Rotational constants A, B, C (GHz): 2.70254, 1.60348, 1.19993
Dipole moment mu (Debye): 1.9235
Isotropic polarizability alpha (Bohr^3): 80.7
HOMO energy (Hartree): -0.2524
LUMO energy (Hartree): 0.0777
HOMO-LUMO gap (Hartree): 0.3301
Electronic spatial extent r2 (Bohr^2): 1099.3454
Zero-point vibrational energy (Hartree): 0.184631
Internal energy at 0 K (Hartree): -387.076577
Internal energy at 298.15 K (Hartree): -387.068795
Enthalpy at 298.15 K (Hartree): -387.067851
Free energy at 298.15 K (Hartree): -387.108478
Heat capacity at 298.15 K (cal/mol K): 31.801
Atomization energy at 0 K (kcal/mol): -2029.706725914
Atomization energy at 298.15 K (kcal/mol): -2043.4880785721
Atomization enthalpy at 298.15 K (kcal/mol): -2055.3429786
Atomization free energy at 298.15 K (kcal/mol): -1887.099030574