Molecule SMILES: O=C1COC2CC2O1
Rotational constants A, B, C (GHz): 4.2535, 2.00361, 1.50027
Dipole moment mu (Debye): 3.6648
Isotropic polarizability alpha (Bohr^3): 57.56
HOMO energy (Hartree): -0.2535
LUMO energy (Hartree): 0.0024
HOMO-LUMO gap (Hartree): 0.256
Electronic spatial extent r2 (Bohr^2): 802.6741
Zero-point vibrational energy (Hartree): 0.10796
Internal energy at 0 K (Hartree): -419.68095
Internal energy at 298.15 K (Hartree): -419.674602
Enthalpy at 298.15 K (Hartree): -419.673657
Free energy at 298.15 K (Hartree): -419.71155
Heat capacity at 298.15 K (cal/mol K): 24.21
Atomization energy at 0 K (kcal/mol): -1412.9714279351
Atomization energy at 298.15 K (kcal/mol): -1421.430876764
Atomization enthalpy at 298.15 K (kcal/mol): -1429.134804757
Atomization free energy at 298.15 K (kcal/mol): -1318.275299763