Molecule SMILES: O=C1OC2OC3CC2C13
Rotational constants A, B, C (GHz): 3.64347, 1.71838, 1.54174
Dipole moment mu (Debye): 4.6056
Isotropic polarizability alpha (Bohr^3): 63.39
HOMO energy (Hartree): -0.2678
LUMO energy (Hartree): -0.0019
HOMO-LUMO gap (Hartree): 0.2659
Electronic spatial extent r2 (Bohr^2): 862.4153
Zero-point vibrational energy (Hartree): 0.115807
Internal energy at 0 K (Hartree): -457.783884
Internal energy at 298.15 K (Hartree): -457.778121
Enthalpy at 298.15 K (Hartree): -457.777177
Free energy at 298.15 K (Hartree): -457.813972
Heat capacity at 298.15 K (cal/mol K): 23.968
Atomization energy at 0 K (kcal/mol): -1573.7153883931
Atomization energy at 298.15 K (kcal/mol): -1583.4311102401
Atomization enthalpy at 298.15 K (kcal/mol): -1591.728034238
Atomization free energy at 298.15 K (kcal/mol): -1469.570857208