Molecule SMILES: CC12OC1CC=CC2O
Rotational constants A, B, C (GHz): 2.3103, 1.84509, 1.23845
Dipole moment mu (Debye): 2.2034
Isotropic polarizability alpha (Bohr^3): 76.03
HOMO energy (Hartree): -0.2521
LUMO energy (Hartree): 0.014
HOMO-LUMO gap (Hartree): 0.2661
Electronic spatial extent r2 (Bohr^2): 1055.7813
Zero-point vibrational energy (Hartree): 0.159422
Internal energy at 0 K (Hartree): -423.028932
Internal energy at 298.15 K (Hartree): -423.020646
Enthalpy at 298.15 K (Hartree): -423.019702
Free energy at 298.15 K (Hartree): -423.061409
Heat capacity at 298.15 K (cal/mol K): 32.548
Atomization energy at 0 K (kcal/mol): -1863.4758267601
Atomization energy at 298.15 K (kcal/mol): -1875.1631818851
Atomization enthalpy at 298.15 K (kcal/mol): -1885.832089903
Atomization free energy at 298.15 K (kcal/mol): -1734.3445147041