Molecule SMILES: OC1C2CC(=O)C(=O)C12
Rotational constants A, B, C (GHz): 2.42103, 1.68525, 1.39212
Dipole moment mu (Debye): 4.8282
Isotropic polarizability alpha (Bohr^3): 65.54
HOMO energy (Hartree): -0.2303
LUMO energy (Hartree): -0.0794
HOMO-LUMO gap (Hartree): 0.151
Electronic spatial extent r2 (Bohr^2): 962.4214
Zero-point vibrational energy (Hartree): 0.112249
Internal energy at 0 K (Hartree): -457.779769
Internal energy at 298.15 K (Hartree): -457.772134
Enthalpy at 298.15 K (Hartree): -457.77119
Free energy at 298.15 K (Hartree): -457.812112
Heat capacity at 298.15 K (cal/mol K): 28.962
Atomization energy at 0 K (kcal/mol): -1571.1331888581
Atomization energy at 298.15 K (kcal/mol): -1579.6742138571
Atomization enthalpy at 298.15 K (kcal/mol): -1587.971137855
Atomization free energy at 298.15 K (kcal/mol): -1468.403690468