Molecule SMILES: CC1C2(C)OC(C)C12C
Rotational constants A, B, C (GHz): 1.86361, 1.50044, 1.39878
Dipole moment mu (Debye): 1.5576
Isotropic polarizability alpha (Bohr^3): 86.66
HOMO energy (Hartree): -0.2219
LUMO energy (Hartree): 0.0821
HOMO-LUMO gap (Hartree): 0.304
Electronic spatial extent r2 (Bohr^2): 1192.1405
Zero-point vibrational energy (Hartree): 0.203129
Internal energy at 0 K (Hartree): -388.271627
Internal energy at 298.15 K (Hartree): -388.261348
Enthalpy at 298.15 K (Hartree): -388.260403
Free energy at 298.15 K (Hartree): -388.305816
Heat capacity at 298.15 K (cal/mol K): 38.819
Atomization energy at 0 K (kcal/mol): -2151.7597364501
Atomization energy at 298.15 K (kcal/mol): -2165.7513046231
Atomization enthalpy at 298.15 K (kcal/mol): -2178.791569152
Atomization free energy at 298.15 K (kcal/mol): -1997.21681993