Molecule SMILES: O=CC1CC2OC(=O)C12
Rotational constants A, B, C (GHz): 2.49966, 1.65713, 1.26543
Dipole moment mu (Debye): 5.2249
Isotropic polarizability alpha (Bohr^3): 64.79
HOMO energy (Hartree): -0.2636
LUMO energy (Hartree): -0.0368
HOMO-LUMO gap (Hartree): 0.2268
Electronic spatial extent r2 (Bohr^2): 991.8286
Zero-point vibrational energy (Hartree): 0.112065
Internal energy at 0 K (Hartree): -457.776327
Internal energy at 298.15 K (Hartree): -457.768796
Enthalpy at 298.15 K (Hartree): -457.767851
Free energy at 298.15 K (Hartree): -457.809193
Heat capacity at 298.15 K (cal/mol K): 27.396
Atomization energy at 0 K (kcal/mol): -1568.9733028801
Atomization energy at 298.15 K (kcal/mol): -1577.5795888151
Atomization enthalpy at 298.15 K (kcal/mol): -1585.8758853041
Atomization free energy at 298.15 K (kcal/mol): -1466.571991697