Molecule SMILES: CC12CC1OCCO2
Rotational constants A, B, C (GHz): 3.32352, 2.10937, 1.64289
Dipole moment mu (Debye): 0.4302
Isotropic polarizability alpha (Bohr^3): 67.6
HOMO energy (Hartree): -0.226
LUMO energy (Hartree): 0.0838
HOMO-LUMO gap (Hartree): 0.3098
Electronic spatial extent r2 (Bohr^2): 850.3884
Zero-point vibrational energy (Hartree): 0.154001
Internal energy at 0 K (Hartree): -384.917317
Internal energy at 298.15 K (Hartree): -384.909969
Enthalpy at 298.15 K (Hartree): -384.909025
Free energy at 298.15 K (Hartree): -384.948516
Heat capacity at 298.15 K (cal/mol K): 28.755
Atomization energy at 0 K (kcal/mol): -1697.2844606731
Atomization energy at 298.15 K (kcal/mol): -1708.671238987
Atomization enthalpy at 298.15 K (kcal/mol): -1718.747778509
Atomization free energy at 298.15 K (kcal/mol): -1576.47831052