Molecule SMILES: CC1CC2COC1CO2
Rotational constants A, B, C (GHz): 2.54816, 1.62511, 1.59117
Dipole moment mu (Debye): 1.0201
Isotropic polarizability alpha (Bohr^3): 76.66
HOMO energy (Hartree): -0.2397
LUMO energy (Hartree): 0.0762
HOMO-LUMO gap (Hartree): 0.316
Electronic spatial extent r2 (Bohr^2): 1004.1881
Zero-point vibrational energy (Hartree): 0.185462
Internal energy at 0 K (Hartree): -424.238351
Internal energy at 298.15 K (Hartree): -424.230622
Enthalpy at 298.15 K (Hartree): -424.229678
Free energy at 298.15 K (Hartree): -424.270405
Heat capacity at 298.15 K (cal/mol K): 30.987
Atomization energy at 0 K (kcal/mol): -1994.5455141171
Atomization energy at 298.15 K (kcal/mol): -2008.359497243
Atomization enthalpy at 298.15 K (kcal/mol): -2020.214397271
Atomization free energy at 298.15 K (kcal/mol): -1851.777803982