Molecule SMILES: O=C1CCC23CCC12O3
Rotational constants A, B, C (GHz): 2.75441, 1.80572, 1.35874
Dipole moment mu (Debye): 3.0809
Isotropic polarizability alpha (Bohr^3): 72.35
HOMO energy (Hartree): -0.2423
LUMO energy (Hartree): -0.0245
HOMO-LUMO gap (Hartree): 0.2178
Electronic spatial extent r2 (Bohr^2): 966.8448
Zero-point vibrational energy (Hartree): 0.136778
Internal energy at 0 K (Hartree): -421.809968
Internal energy at 298.15 K (Hartree): -421.802803
Enthalpy at 298.15 K (Hartree): -421.801859
Free energy at 298.15 K (Hartree): -421.841453
Heat capacity at 298.15 K (cal/mol K): 28.472
Atomization energy at 0 K (kcal/mol): -1726.4165659981
Atomization energy at 298.15 K (kcal/mol): -1737.0302532241
Atomization enthalpy at 298.15 K (kcal/mol): -1746.513169232
Atomization free energy at 298.15 K (kcal/mol): -1610.0337267861