Molecule SMILES: CC12OCC1C1CC21
Rotational constants A, B, C (GHz): 3.19451, 2.41074, 1.90156
Dipole moment mu (Debye): 1.7537
Isotropic polarizability alpha (Bohr^3): 70.35
HOMO energy (Hartree): -0.2415
LUMO energy (Hartree): 0.0745
HOMO-LUMO gap (Hartree): 0.3159
Electronic spatial extent r2 (Bohr^2): 790.1922
Zero-point vibrational energy (Hartree): 0.154294
Internal energy at 0 K (Hartree): -347.749344
Internal energy at 298.15 K (Hartree): -347.742527
Enthalpy at 298.15 K (Hartree): -347.741583
Free energy at 298.15 K (Hartree): -347.779771
Heat capacity at 298.15 K (cal/mol K): 27.708
Atomization energy at 0 K (kcal/mol): -1728.555744179
Atomization energy at 298.15 K (kcal/mol): -1740.276357281
Atomization enthalpy at 298.15 K (kcal/mol): -1750.352896803
Atomization free energy at 298.15 K (kcal/mol): -1607.52118075