Molecule SMILES: CC1CC2C(O)C2O1
Rotational constants A, B, C (GHz): 3.5264, 1.79937, 1.69577
Dipole moment mu (Debye): 1.8633
Isotropic polarizability alpha (Bohr^3): 66.71
HOMO energy (Hartree): -0.2355
LUMO energy (Hartree): 0.0734
HOMO-LUMO gap (Hartree): 0.3089
Electronic spatial extent r2 (Bohr^2): 867.1066
Zero-point vibrational energy (Hartree): 0.154549
Internal energy at 0 K (Hartree): -384.927466
Internal energy at 298.15 K (Hartree): -384.920131
Enthalpy at 298.15 K (Hartree): -384.919187
Free energy at 298.15 K (Hartree): -384.95887
Heat capacity at 298.15 K (cal/mol K): 28.807
Atomization energy at 0 K (kcal/mol): -1703.653049514
Atomization energy at 298.15 K (kcal/mol): -1715.0479854451
Atomization enthalpy at 298.15 K (kcal/mol): -1725.124524967
Atomization free energy at 298.15 K (kcal/mol): -1582.975538706