Molecule SMILES: CC1C2CC2C2OCC12
Rotational constants A, B, C (GHz): 2.34797, 1.90988, 1.36708
Dipole moment mu (Debye): 1.9183
Isotropic polarizability alpha (Bohr^3): 79.93
HOMO energy (Hartree): -0.2418
LUMO energy (Hartree): 0.0719
HOMO-LUMO gap (Hartree): 0.3137
Electronic spatial extent r2 (Bohr^2): 1026.335
Zero-point vibrational energy (Hartree): 0.18489
Internal energy at 0 K (Hartree): -387.069981
Internal energy at 298.15 K (Hartree): -387.06231
Enthalpy at 298.15 K (Hartree): -387.061366
Free energy at 298.15 K (Hartree): -387.101942
Heat capacity at 298.15 K (cal/mol K): 31.034
Atomization energy at 0 K (kcal/mol): -2025.56767655
Atomization energy at 298.15 K (kcal/mol): -2039.4186827071
Atomization enthalpy at 298.15 K (kcal/mol): -2051.273582735
Atomization free energy at 298.15 K (kcal/mol): -1882.9976317501