Molecule SMILES: O=COC1C2CC(=O)C12
Rotational constants A, B, C (GHz): 2.86766, 1.23627, 1.03771
Dipole moment mu (Debye): 4.947
Isotropic polarizability alpha (Bohr^3): 66.73
HOMO energy (Hartree): -0.2576
LUMO energy (Hartree): -0.0278
HOMO-LUMO gap (Hartree): 0.2298
Electronic spatial extent r2 (Bohr^2): 1144.1076
Zero-point vibrational energy (Hartree): 0.111115
Internal energy at 0 K (Hartree): -457.765267
Internal energy at 298.15 K (Hartree): -457.757321
Enthalpy at 298.15 K (Hartree): -457.756377
Free energy at 298.15 K (Hartree): -457.798928
Heat capacity at 298.15 K (cal/mol K): 28.554
Atomization energy at 0 K (kcal/mol): -1562.0330533401
Atomization energy at 298.15 K (kcal/mol): -1570.3789230401
Atomization enthalpy at 298.15 K (kcal/mol): -1578.675847038
Atomization free energy at 298.15 K (kcal/mol): -1460.130611812