Molecule SMILES: C1CC(=O)C2(C1=O)CO2
Rotational constants A, B, C (GHz): 2.23429, 1.97067, 1.14621
Dipole moment mu (Debye): 2.9293
Isotropic polarizability alpha (Bohr^3): 66.31
HOMO energy (Hartree): -0.2441
LUMO energy (Hartree): -0.0696
HOMO-LUMO gap (Hartree): 0.1745
Electronic spatial extent r2 (Bohr^2): 1018.7099
Zero-point vibrational energy (Hartree): 0.111252
Internal energy at 0 K (Hartree): -457.7813
Internal energy at 298.15 K (Hartree): -457.773409
Enthalpy at 298.15 K (Hartree): -457.772465
Free energy at 298.15 K (Hartree): -457.814459
Heat capacity at 298.15 K (cal/mol K): 28.717
Atomization energy at 0 K (kcal/mol): -1572.0939051371
Atomization energy at 298.15 K (kcal/mol): -1580.474287832
Atomization enthalpy at 298.15 K (kcal/mol): -1588.77121183
Atomization free energy at 298.15 K (kcal/mol): -1469.876454091