Molecule SMILES: CC1CC2(O1)C1CC2O1
Rotational constants A, B, C (GHz): 4.24784, 1.17834, 1.08951
Dipole moment mu (Debye): 3.3831
Isotropic polarizability alpha (Bohr^3): 75.93
HOMO energy (Hartree): -0.2341
LUMO energy (Hartree): 0.0787
HOMO-LUMO gap (Hartree): 0.3128
Electronic spatial extent r2 (Bohr^2): 1172.8808
Zero-point vibrational energy (Hartree): 0.158387
Internal energy at 0 K (Hartree): -422.940403
Internal energy at 298.15 K (Hartree): -422.932569
Enthalpy at 298.15 K (Hartree): -422.931625
Free energy at 298.15 K (Hartree): -422.972973
Heat capacity at 298.15 K (cal/mol K): 30.795
Atomization energy at 0 K (kcal/mol): -1807.9230824991
Atomization energy at 298.15 K (kcal/mol): -1819.894071692
Atomization enthalpy at 298.15 K (kcal/mol): -1830.56297971
Atomization free energy at 298.15 K (kcal/mol): -1678.8501287801