Molecule SMILES: C1C(=O)C(=O)CC12CO2
Rotational constants A, B, C (GHz): 3.1206, 1.33309, 1.03807
Dipole moment mu (Debye): 4.8142
Isotropic polarizability alpha (Bohr^3): 65.88
HOMO energy (Hartree): -0.2392
LUMO energy (Hartree): -0.0958
HOMO-LUMO gap (Hartree): 0.1434
Electronic spatial extent r2 (Bohr^2): 1108.7219
Zero-point vibrational energy (Hartree): 0.110831
Internal energy at 0 K (Hartree): -457.774193
Internal energy at 298.15 K (Hartree): -457.766439
Enthalpy at 298.15 K (Hartree): -457.765495
Free energy at 298.15 K (Hartree): -457.80706
Heat capacity at 298.15 K (cal/mol K): 28.948
Atomization energy at 0 K (kcal/mol): -1567.6341986741
Atomization energy at 298.15 K (kcal/mol): -1576.100550102
Atomization enthalpy at 298.15 K (kcal/mol): -1584.3974741
Atomization free energy at 298.15 K (kcal/mol): -1465.233515