Molecule SMILES: CC1CC2C(C)OC12
Rotational constants A, B, C (GHz): 3.35629, 1.70902, 1.64813
Dipole moment mu (Debye): 1.5762
Isotropic polarizability alpha (Bohr^3): 74.44
HOMO energy (Hartree): -0.2367
LUMO energy (Hartree): 0.0809
HOMO-LUMO gap (Hartree): 0.3176
Electronic spatial extent r2 (Bohr^2): 932.3834
Zero-point vibrational energy (Hartree): 0.177231
Internal energy at 0 K (Hartree): -348.981147
Internal energy at 298.15 K (Hartree): -348.973267
Enthalpy at 298.15 K (Hartree): -348.972323
Free energy at 298.15 K (Hartree): -349.013186
Heat capacity at 298.15 K (cal/mol K): 30.468
Atomization energy at 0 K (kcal/mol): -1873.6715929921
Atomization energy at 298.15 K (kcal/mol): -1886.5022695151
Atomization enthalpy at 298.15 K (kcal/mol): -1897.764801047
Atomization free energy at 298.15 K (kcal/mol): -1740.2776122991