Molecule SMILES: O=COC1CCC(=O)O1
Rotational constants A, B, C (GHz): 3.41981, 1.03174, 0.89531
Dipole moment mu (Debye): 4.595
Isotropic polarizability alpha (Bohr^3): 62.78
HOMO energy (Hartree): -0.2853
LUMO energy (Hartree): -0.012
HOMO-LUMO gap (Hartree): 0.2733
Electronic spatial extent r2 (Bohr^2): 1263.8364
Zero-point vibrational energy (Hartree): 0.112235
Internal energy at 0 K (Hartree): -494.973671
Internal energy at 298.15 K (Hartree): -494.965638
Enthalpy at 298.15 K (Hartree): -494.964694
Free energy at 298.15 K (Hartree): -495.007565
Heat capacity at 298.15 K (cal/mol K): 28.227
Atomization energy at 0 K (kcal/mol): -1556.1325862131
Atomization energy at 298.15 K (kcal/mol): -1564.4232351211
Atomization enthalpy at 298.15 K (kcal/mol): -1572.720159119
Atomization free energy at 298.15 K (kcal/mol): -1454.1203306101