Molecule SMILES: CC1OCC2CC2C1O
Rotational constants A, B, C (GHz): 2.43096, 1.69544, 1.17734
Dipole moment mu (Debye): 1.8913
Isotropic polarizability alpha (Bohr^3): 77.66
HOMO energy (Hartree): -0.2399
LUMO energy (Hartree): 0.0739
HOMO-LUMO gap (Hartree): 0.3138
Electronic spatial extent r2 (Bohr^2): 1107.7284
Zero-point vibrational energy (Hartree): 0.183706
Internal energy at 0 K (Hartree): -424.219807
Internal energy at 298.15 K (Hartree): -424.211256
Enthalpy at 298.15 K (Hartree): -424.210312
Free energy at 298.15 K (Hartree): -424.252606
Heat capacity at 298.15 K (cal/mol K): 33.764
Atomization energy at 0 K (kcal/mol): -1982.9089872211
Atomization energy at 298.15 K (kcal/mol): -1996.2071579491
Atomization enthalpy at 298.15 K (kcal/mol): -2008.062057977
Atomization free energy at 298.15 K (kcal/mol): -1840.6087712911