Molecule SMILES: CC1(C)C2COC12C
Rotational constants A, B, C (GHz): 2.69688, 2.17039, 1.62963
Dipole moment mu (Debye): 1.5557
Isotropic polarizability alpha (Bohr^3): 75.3
HOMO energy (Hartree): -0.2247
LUMO energy (Hartree): 0.0843
HOMO-LUMO gap (Hartree): 0.309
Electronic spatial extent r2 (Bohr^2): 912.0752
Zero-point vibrational energy (Hartree): 0.175524
Internal energy at 0 K (Hartree): -348.974807
Internal energy at 298.15 K (Hartree): -348.966287
Enthalpy at 298.15 K (Hartree): -348.965343
Free energy at 298.15 K (Hartree): -349.006846
Heat capacity at 298.15 K (cal/mol K): 32.825
Atomization energy at 0 K (kcal/mol): -1869.693185932
Atomization energy at 298.15 K (kcal/mol): -1882.1222566951
Atomization enthalpy at 298.15 K (kcal/mol): -1893.384788227
Atomization free energy at 298.15 K (kcal/mol): -1736.2992052391