Molecule SMILES: CC1C2CC11OCCC21
Rotational constants A, B, C (GHz): 2.84679, 1.52104, 1.39595
Dipole moment mu (Debye): 1.3884
Isotropic polarizability alpha (Bohr^3): 82.45
HOMO energy (Hartree): -0.237
LUMO energy (Hartree): 0.088
HOMO-LUMO gap (Hartree): 0.325
Electronic spatial extent r2 (Bohr^2): 1060.3017
Zero-point vibrational energy (Hartree): 0.184382
Internal energy at 0 K (Hartree): -387.021124
Internal energy at 298.15 K (Hartree): -387.0134
Enthalpy at 298.15 K (Hartree): -387.012455
Free energy at 298.15 K (Hartree): -387.053247
Heat capacity at 298.15 K (cal/mol K): 31.292
Atomization energy at 0 K (kcal/mol): -1994.909469337
Atomization energy at 298.15 K (kcal/mol): -2008.7272175171
Atomization enthalpy at 298.15 K (kcal/mol): -2020.581490036
Atomization free energy at 298.15 K (kcal/mol): -1852.4410809951