Molecule SMILES: CC12COCC1CC2O
Rotational constants A, B, C (GHz): 1.97757, 1.79315, 1.58827
Dipole moment mu (Debye): 2.3004
Isotropic polarizability alpha (Bohr^3): 76.93
HOMO energy (Hartree): -0.2471
LUMO energy (Hartree): 0.0736
HOMO-LUMO gap (Hartree): 0.3207
Electronic spatial extent r2 (Bohr^2): 1026.6041
Zero-point vibrational energy (Hartree): 0.183988
Internal energy at 0 K (Hartree): -424.225216
Internal energy at 298.15 K (Hartree): -424.21702
Enthalpy at 298.15 K (Hartree): -424.216076
Free energy at 298.15 K (Hartree): -424.257532
Heat capacity at 298.15 K (cal/mol K): 32.918
Atomization energy at 0 K (kcal/mol): -1986.3031834021
Atomization energy at 298.15 K (kcal/mol): -1999.824119825
Atomization enthalpy at 298.15 K (kcal/mol): -2011.679019853
Atomization free energy at 298.15 K (kcal/mol): -1843.6998806251