Molecule SMILES: OC1CC=C(C=O)C1=O
Rotational constants A, B, C (GHz): 3.36908, 1.18174, 0.89898
Dipole moment mu (Debye): 2.3642
Isotropic polarizability alpha (Bohr^3): 69.9
HOMO energy (Hartree): -0.2515
LUMO energy (Hartree): -0.0903
HOMO-LUMO gap (Hartree): 0.1611
Electronic spatial extent r2 (Bohr^2): 1212.5438
Zero-point vibrational energy (Hartree): 0.111562
Internal energy at 0 K (Hartree): -457.802524
Internal energy at 298.15 K (Hartree): -457.794259
Enthalpy at 298.15 K (Hartree): -457.793315
Free energy at 298.15 K (Hartree): -457.835891
Heat capacity at 298.15 K (cal/mol K): 29.679
Atomization energy at 0 K (kcal/mol): -1585.4121561531
Atomization energy at 298.15 K (kcal/mol): -1593.557850482
Atomization enthalpy at 298.15 K (kcal/mol): -1601.85477448
Atomization free energy at 298.15 K (kcal/mol): -1483.325226979