Molecule SMILES: O=CC1CC2CCC1O2
Rotational constants A, B, C (GHz): 2.94435, 1.47959, 1.31805
Dipole moment mu (Debye): 2.0404
Isotropic polarizability alpha (Bohr^3): 73.45
HOMO energy (Hartree): -0.2498
LUMO energy (Hartree): -0.026
HOMO-LUMO gap (Hartree): 0.2238
Electronic spatial extent r2 (Bohr^2): 1030.7057
Zero-point vibrational energy (Hartree): 0.161654
Internal energy at 0 K (Hartree): -423.050312
Internal energy at 298.15 K (Hartree): -423.042856
Enthalpy at 298.15 K (Hartree): -423.041912
Free energy at 298.15 K (Hartree): -423.08268
Heat capacity at 298.15 K (cal/mol K): 29.001
Atomization energy at 0 K (kcal/mol): -1876.8919691801
Atomization energy at 298.15 K (kcal/mol): -1889.1001567751
Atomization enthalpy at 298.15 K (kcal/mol): -1899.769064793
Atomization free energy at 298.15 K (kcal/mol): -1747.6922586431