Molecule SMILES: C1CC12C(=O)COC2=O
Rotational constants A, B, C (GHz): 2.28218, 1.99768, 1.16897
Dipole moment mu (Debye): 1.5445
Isotropic polarizability alpha (Bohr^3): 66.49
HOMO energy (Hartree): -0.2603
LUMO energy (Hartree): -0.0468
HOMO-LUMO gap (Hartree): 0.2135
Electronic spatial extent r2 (Bohr^2): 1000.9445
Zero-point vibrational energy (Hartree): 0.112685
Internal energy at 0 K (Hartree): -457.817807
Internal energy at 298.15 K (Hartree): -457.810212
Enthalpy at 298.15 K (Hartree): -457.809268
Free energy at 298.15 K (Hartree): -457.850217
Heat capacity at 298.15 K (cal/mol K): 28.129
Atomization energy at 0 K (kcal/mol): -1595.0023762001
Atomization energy at 298.15 K (kcal/mol): -1603.568501559
Atomization enthalpy at 298.15 K (kcal/mol): -1611.865425557
Atomization free energy at 298.15 K (kcal/mol): -1492.314920913