Molecule SMILES: CC1CC2OC2(C)C1
Rotational constants A, B, C (GHz): 3.69246, 1.72023, 1.54742
Dipole moment mu (Debye): 1.8372
Isotropic polarizability alpha (Bohr^3): 74.02
HOMO energy (Hartree): -0.2503
LUMO energy (Hartree): 0.0884
HOMO-LUMO gap (Hartree): 0.3387
Electronic spatial extent r2 (Bohr^2): 940.049
Zero-point vibrational energy (Hartree): 0.177341
Internal energy at 0 K (Hartree): -349.017463
Internal energy at 298.15 K (Hartree): -349.009562
Enthalpy at 298.15 K (Hartree): -349.008618
Free energy at 298.15 K (Hartree): -349.049082
Heat capacity at 298.15 K (cal/mol K): 30.984
Atomization energy at 0 K (kcal/mol): -1896.4602098361
Atomization energy at 298.15 K (kcal/mol): -1909.2777086701
Atomization enthalpy at 298.15 K (kcal/mol): -1920.540240202
Atomization free energy at 298.15 K (kcal/mol): -1762.802675363