Molecule SMILES: O=CC1C2OCC(=O)C12
Rotational constants A, B, C (GHz): 2.66353, 1.34114, 1.16956
Dipole moment mu (Debye): 2.9217
Isotropic polarizability alpha (Bohr^3): 67.17
HOMO energy (Hartree): -0.2545
LUMO energy (Hartree): -0.0488
HOMO-LUMO gap (Hartree): 0.2057
Electronic spatial extent r2 (Bohr^2): 1072.0348
Zero-point vibrational energy (Hartree): 0.111482
Internal energy at 0 K (Hartree): -457.766483
Internal energy at 298.15 K (Hartree): -457.758741
Enthalpy at 298.15 K (Hartree): -457.757797
Free energy at 298.15 K (Hartree): -457.799418
Heat capacity at 298.15 K (cal/mol K): 28.179
Atomization energy at 0 K (kcal/mol): -1562.7961042841
Atomization energy at 298.15 K (kcal/mol): -1571.26998582
Atomization enthalpy at 298.15 K (kcal/mol): -1579.566909818
Atomization free energy at 298.15 K (kcal/mol): -1460.438091222