Molecule SMILES: O=COC1OCC=C1
Rotational constants A, B, C (GHz): 5.99453, 1.22784, 1.11554
Dipole moment mu (Debye): 4.5909
Isotropic polarizability alpha (Bohr^3): 61.1
HOMO energy (Hartree): -0.2658
LUMO energy (Hartree): -0.0103
HOMO-LUMO gap (Hartree): 0.2554
Electronic spatial extent r2 (Bohr^2): 1028.2959
Zero-point vibrational energy (Hartree): 0.106812
Internal energy at 0 K (Hartree): -419.700837
Internal energy at 298.15 K (Hartree): -419.69365
Enthalpy at 298.15 K (Hartree): -419.692706
Free energy at 298.15 K (Hartree): -419.733267
Heat capacity at 298.15 K (cal/mol K): 25.105
Atomization energy at 0 K (kcal/mol): -1425.450699418
Atomization energy at 298.15 K (kcal/mol): -1433.383668196
Atomization enthalpy at 298.15 K (kcal/mol): -1441.088223698
Atomization free energy at 298.15 K (kcal/mol): -1331.902912716