Molecule SMILES: OC1COC(C=O)C=C1
Rotational constants A, B, C (GHz): 2.42076, 1.57048, 1.4606
Dipole moment mu (Debye): 3.7716
Isotropic polarizability alpha (Bohr^3): 70.57
HOMO energy (Hartree): -0.2465
LUMO energy (Hartree): -0.0501
HOMO-LUMO gap (Hartree): 0.1964
Electronic spatial extent r2 (Bohr^2): 991.9011
Zero-point vibrational energy (Hartree): 0.135697
Internal energy at 0 K (Hartree): -458.960898
Internal energy at 298.15 K (Hartree): -458.952783
Enthalpy at 298.15 K (Hartree): -458.951839
Free energy at 298.15 K (Hartree): -458.993821
Heat capacity at 298.15 K (cal/mol K): 30.432
Atomization energy at 0 K (kcal/mol): -1684.4506466051
Atomization energy at 298.15 K (kcal/mol): -1694.4675727721
Atomization enthalpy at 298.15 K (kcal/mol): -1703.95048878
Atomization free energy at 298.15 K (kcal/mol): -1568.7141416631