Molecule SMILES: CC1(O)CC1COC=O
Rotational constants A, B, C (GHz): 3.65347, 0.84752, 0.80662
Dipole moment mu (Debye): 2.6234
Isotropic polarizability alpha (Bohr^3): 73.56
HOMO energy (Hartree): -0.2573
LUMO energy (Hartree): 0.0039
HOMO-LUMO gap (Hartree): 0.2612
Electronic spatial extent r2 (Bohr^2): 1458.4154
Zero-point vibrational energy (Hartree): 0.156353
Internal energy at 0 K (Hartree): -460.166668
Internal energy at 298.15 K (Hartree): -460.156799
Enthalpy at 298.15 K (Hartree): -460.155855
Free energy at 298.15 K (Hartree): -460.202443
Heat capacity at 298.15 K (cal/mol K): 35.394
Atomization energy at 0 K (kcal/mol): -1813.2305536211
Atomization energy at 298.15 K (kcal/mol): -1823.92393449
Atomization enthalpy at 298.15 K (kcal/mol): -1834.592842508
Atomization free energy at 298.15 K (kcal/mol): -1685.9127425751