Molecule SMILES: O=C1OC2CC11COC21
Rotational constants A, B, C (GHz): 2.52095, 2.21599, 1.62245
Dipole moment mu (Debye): 4.5967
Isotropic polarizability alpha (Bohr^3): 64.92
HOMO energy (Hartree): -0.2729
LUMO energy (Hartree): -0.0037
HOMO-LUMO gap (Hartree): 0.2692
Electronic spatial extent r2 (Bohr^2): 844.9957
Zero-point vibrational energy (Hartree): 0.113663
Internal energy at 0 K (Hartree): -457.676049
Internal energy at 298.15 K (Hartree): -457.669763
Enthalpy at 298.15 K (Hartree): -457.668819
Free energy at 298.15 K (Hartree): -457.706518
Heat capacity at 298.15 K (cal/mol K): 25.612
Atomization energy at 0 K (kcal/mol): -1506.0479553781
Atomization energy at 298.15 K (kcal/mol): -1515.435490018
Atomization enthalpy at 298.15 K (kcal/mol): -1523.732414016
Atomization free energy at 298.15 K (kcal/mol): -1402.1425051221