Molecule SMILES: CC1OC(=O)C(C=O)=C1
Rotational constants A, B, C (GHz): 2.59069, 1.34595, 0.93357
Dipole moment mu (Debye): 4.1537
Isotropic polarizability alpha (Bohr^3): 70.17
HOMO energy (Hartree): -0.2649
LUMO energy (Hartree): -0.0914
HOMO-LUMO gap (Hartree): 0.1735
Electronic spatial extent r2 (Bohr^2): 1203.951
Zero-point vibrational energy (Hartree): 0.111652
Internal energy at 0 K (Hartree): -457.826668
Internal energy at 298.15 K (Hartree): -457.818493
Enthalpy at 298.15 K (Hartree): -457.817549
Free energy at 298.15 K (Hartree): -457.859826
Heat capacity at 298.15 K (cal/mol K): 29.269
Atomization energy at 0 K (kcal/mol): -1600.5627334491
Atomization energy at 298.15 K (kcal/mol): -1608.764903588
Atomization enthalpy at 298.15 K (kcal/mol): -1617.061827586
Atomization free energy at 298.15 K (kcal/mol): -1498.344654894