Molecule SMILES: CC1CC2(C)OC2(C)C1
Rotational constants A, B, C (GHz): 2.45675, 1.50512, 1.16856
Dipole moment mu (Debye): 1.8146
Isotropic polarizability alpha (Bohr^3): 85.19
HOMO energy (Hartree): -0.2453
LUMO energy (Hartree): 0.0846
HOMO-LUMO gap (Hartree): 0.3299
Electronic spatial extent r2 (Bohr^2): 1195.5879
Zero-point vibrational energy (Hartree): 0.204673
Internal energy at 0 K (Hartree): -388.313905
Internal energy at 298.15 K (Hartree): -388.304362
Enthalpy at 298.15 K (Hartree): -388.303418
Free energy at 298.15 K (Hartree): -388.347366
Heat capacity at 298.15 K (cal/mol K): 37.215
Atomization energy at 0 K (kcal/mol): -2178.289561952
Atomization energy at 298.15 K (kcal/mol): -2192.7429767491
Atomization enthalpy at 298.15 K (kcal/mol): -2205.783868787
Atomization free energy at 298.15 K (kcal/mol): -2023.2898188801