Molecule SMILES: CC1CC2(O)CC2(C)O1
Rotational constants A, B, C (GHz): 2.58311, 1.46854, 1.16655
Dipole moment mu (Debye): 1.9793
Isotropic polarizability alpha (Bohr^3): 78.56
HOMO energy (Hartree): -0.2223
LUMO energy (Hartree): 0.0761
HOMO-LUMO gap (Hartree): 0.2984
Electronic spatial extent r2 (Bohr^2): 1155.9324
Zero-point vibrational energy (Hartree): 0.180634
Internal energy at 0 K (Hartree): -424.223941
Internal energy at 298.15 K (Hartree): -424.214481
Enthalpy at 298.15 K (Hartree): -424.213537
Free energy at 298.15 K (Hartree): -424.258847
Heat capacity at 298.15 K (cal/mol K): 36.219
Atomization energy at 0 K (kcal/mol): -1985.5031094271
Atomization energy at 298.15 K (kcal/mol): -1998.230874474
Atomization enthalpy at 298.15 K (kcal/mol): -2010.085774502
Atomization free energy at 298.15 K (kcal/mol): -1844.52505496