Molecule SMILES: C1C2CC3CC12OCC3
Rotational constants A, B, C (GHz): 2.46097, 2.07005, 1.5703
Dipole moment mu (Debye): 1.3915
Isotropic polarizability alpha (Bohr^3): 80.64
HOMO energy (Hartree): -0.2323
LUMO energy (Hartree): 0.0793
HOMO-LUMO gap (Hartree): 0.3116
Electronic spatial extent r2 (Bohr^2): 949.9067
Zero-point vibrational energy (Hartree): 0.186538
Internal energy at 0 K (Hartree): -387.070649
Internal energy at 298.15 K (Hartree): -387.063842
Enthalpy at 298.15 K (Hartree): -387.062898
Free energy at 298.15 K (Hartree): -387.101235
Heat capacity at 298.15 K (cal/mol K): 29.699
Atomization energy at 0 K (kcal/mol): -2025.9868525621
Atomization energy at 298.15 K (kcal/mol): -2040.3800264951
Atomization enthalpy at 298.15 K (kcal/mol): -2052.234926523
Atomization free energy at 298.15 K (kcal/mol): -1882.553982887