Molecule SMILES: CC12CC1COC21CC1
Rotational constants A, B, C (GHz): 2.33999, 1.86542, 1.32909
Dipole moment mu (Debye): 1.5054
Isotropic polarizability alpha (Bohr^3): 82.21
HOMO energy (Hartree): -0.2262
LUMO energy (Hartree): 0.0851
HOMO-LUMO gap (Hartree): 0.3113
Electronic spatial extent r2 (Bohr^2): 1052.4557
Zero-point vibrational energy (Hartree): 0.182981
Internal energy at 0 K (Hartree): -387.07409
Internal energy at 298.15 K (Hartree): -387.065915
Enthalpy at 298.15 K (Hartree): -387.064971
Free energy at 298.15 K (Hartree): -387.106229
Heat capacity at 298.15 K (cal/mol K): 33.186
Atomization energy at 0 K (kcal/mol): -2028.1461110311
Atomization energy at 298.15 K (kcal/mol): -2041.6808526521
Atomization enthalpy at 298.15 K (kcal/mol): -2053.53575268
Atomization free energy at 298.15 K (kcal/mol): -1885.687762833