Molecule SMILES: CC1C2(C)OC1(C)C2C
Rotational constants A, B, C (GHz): 1.808, 1.76224, 1.25459
Dipole moment mu (Debye): 1.7383
Isotropic polarizability alpha (Bohr^3): 86.68
HOMO energy (Hartree): -0.2263
LUMO energy (Hartree): 0.0882
HOMO-LUMO gap (Hartree): 0.3145
Electronic spatial extent r2 (Bohr^2): 1193.3956
Zero-point vibrational energy (Hartree): 0.202482
Internal energy at 0 K (Hartree): -388.252636
Internal energy at 298.15 K (Hartree): -388.242366
Enthalpy at 298.15 K (Hartree): -388.241422
Free energy at 298.15 K (Hartree): -388.286798
Heat capacity at 298.15 K (cal/mol K): 39.052
Atomization energy at 0 K (kcal/mol): -2139.842713031
Atomization energy at 298.15 K (kcal/mol): -2153.8399287851
Atomization enthalpy at 298.15 K (kcal/mol): -2166.880820823
Atomization free energy at 298.15 K (kcal/mol): -1985.282853768