Molecule SMILES: CC1C2OC1(C=O)C2=O
Rotational constants A, B, C (GHz): 2.00085, 1.81323, 1.17178
Dipole moment mu (Debye): 4.2393
Isotropic polarizability alpha (Bohr^3): 68.46
HOMO energy (Hartree): -0.2615
LUMO energy (Hartree): -0.0506
HOMO-LUMO gap (Hartree): 0.2109
Electronic spatial extent r2 (Bohr^2): 1057.3
Zero-point vibrational energy (Hartree): 0.109384
Internal energy at 0 K (Hartree): -457.706079
Internal energy at 298.15 K (Hartree): -457.697753
Enthalpy at 298.15 K (Hartree): -457.696809
Free energy at 298.15 K (Hartree): -457.739331
Heat capacity at 298.15 K (cal/mol K): 29.988
Atomization energy at 0 K (kcal/mol): -1524.8920506481
Atomization energy at 298.15 K (kcal/mol): -1532.999466928
Atomization enthalpy at 298.15 K (kcal/mol): -1541.296390926
Atomization free energy at 298.15 K (kcal/mol): -1422.7329579391