Molecule SMILES: O=C1CCC(=O)C2OC12
Rotational constants A, B, C (GHz): 2.86771, 1.49631, 1.18061
Dipole moment mu (Debye): 0.6877
Isotropic polarizability alpha (Bohr^3): 65.69
HOMO energy (Hartree): -0.2625
LUMO energy (Hartree): -0.0528
HOMO-LUMO gap (Hartree): 0.2096
Electronic spatial extent r2 (Bohr^2): 1023.2231
Zero-point vibrational energy (Hartree): 0.112494
Internal energy at 0 K (Hartree): -457.78569
Internal energy at 298.15 K (Hartree): -457.77822
Enthalpy at 298.15 K (Hartree): -457.777276
Free energy at 298.15 K (Hartree): -457.818371
Heat capacity at 298.15 K (cal/mol K): 27.846
Atomization energy at 0 K (kcal/mol): -1574.8486696471
Atomization energy at 298.15 K (kcal/mol): -1583.493233631
Atomization enthalpy at 298.15 K (kcal/mol): -1591.790157629
Atomization free energy at 298.15 K (kcal/mol): -1472.331269299