Molecule SMILES: C1C=CCC1(C=O)C=O
Rotational constants A, B, C (GHz): 2.39369, 1.4674, 1.19433
Dipole moment mu (Debye): 3.5547
Isotropic polarizability alpha (Bohr^3): 73.72
HOMO energy (Hartree): -0.2544
LUMO energy (Hartree): -0.0358
HOMO-LUMO gap (Hartree): 0.2186
Electronic spatial extent r2 (Bohr^2): 1086.2958
Zero-point vibrational energy (Hartree): 0.134296
Internal energy at 0 K (Hartree): -421.853111
Internal energy at 298.15 K (Hartree): -421.844549
Enthalpy at 298.15 K (Hartree): -421.843604
Free energy at 298.15 K (Hartree): -421.887335
Heat capacity at 298.15 K (cal/mol K): 30.745
Atomization energy at 0 K (kcal/mol): -1753.4891867851
Atomization energy at 298.15 K (kcal/mol): -1763.2262439381
Atomization enthalpy at 298.15 K (kcal/mol): -1772.708532437
Atomization free energy at 298.15 K (kcal/mol): -1638.8250947241