Molecule SMILES: CC12CC1CC1COC21
Rotational constants A, B, C (GHz): 2.68059, 1.66105, 1.35231
Dipole moment mu (Debye): 1.7739
Isotropic polarizability alpha (Bohr^3): 80.76
HOMO energy (Hartree): -0.2409
LUMO energy (Hartree): 0.0734
HOMO-LUMO gap (Hartree): 0.3143
Electronic spatial extent r2 (Bohr^2): 1050.6538
Zero-point vibrational energy (Hartree): 0.184405
Internal energy at 0 K (Hartree): -387.075195
Internal energy at 298.15 K (Hartree): -387.067373
Enthalpy at 298.15 K (Hartree): -387.066429
Free energy at 298.15 K (Hartree): -387.107252
Heat capacity at 298.15 K (cal/mol K): 31.456
Atomization energy at 0 K (kcal/mol): -2028.8395084761
Atomization energy at 298.15 K (kcal/mol): -2042.5957607741
Atomization enthalpy at 298.15 K (kcal/mol): -2054.450660802
Atomization free energy at 298.15 K (kcal/mol): -1886.3297045401