Molecule SMILES: CC12CCC1C1OCC21
Rotational constants A, B, C (GHz): 2.64289, 1.69684, 1.43759
Dipole moment mu (Debye): 1.7246
Isotropic polarizability alpha (Bohr^3): 80.87
HOMO energy (Hartree): -0.239
LUMO energy (Hartree): 0.0669
HOMO-LUMO gap (Hartree): 0.3059
Electronic spatial extent r2 (Bohr^2): 1022.6406
Zero-point vibrational energy (Hartree): 0.183565
Internal energy at 0 K (Hartree): -387.039067
Internal energy at 298.15 K (Hartree): -387.031265
Enthalpy at 298.15 K (Hartree): -387.030321
Free energy at 298.15 K (Hartree): -387.071225
Heat capacity at 298.15 K (cal/mol K): 31.498
Atomization energy at 0 K (kcal/mol): -2006.1688633241
Atomization energy at 298.15 K (kcal/mol): -2019.9376658021
Atomization enthalpy at 298.15 K (kcal/mol): -2031.79256583
Atomization free energy at 298.15 K (kcal/mol): -1863.7224377971