Molecule SMILES: O=C1OC2CCC12
Rotational constants A, B, C (GHz): 5.69921, 2.59864, 2.13169
Dipole moment mu (Debye): 4.1722
Isotropic polarizability alpha (Bohr^3): 53.09
HOMO energy (Hartree): -0.2719
LUMO energy (Hartree): 0.0076
HOMO-LUMO gap (Hartree): 0.2795
Electronic spatial extent r2 (Bohr^2): 617.0056
Zero-point vibrational energy (Hartree): 0.103212
Internal energy at 0 K (Hartree): -344.46427
Internal energy at 298.15 K (Hartree): -344.458732
Enthalpy at 298.15 K (Hartree): -344.457788
Free energy at 298.15 K (Hartree): -344.493679
Heat capacity at 298.15 K (cal/mol K): 20.74
Atomization energy at 0 K (kcal/mol): -1317.526681526
Atomization energy at 298.15 K (kcal/mol): -1325.605859901
Atomization enthalpy at 298.15 K (kcal/mol): -1332.718046907
Atomization free energy at 298.15 K (kcal/mol): -1231.466332212