Molecule SMILES: CC1(O)CC=C(C1)C=O
Rotational constants A, B, C (GHz): 3.19385, 1.04293, 0.94526
Dipole moment mu (Debye): 4.2803
Isotropic polarizability alpha (Bohr^3): 80.11
HOMO energy (Hartree): -0.2487
LUMO energy (Hartree): -0.0549
HOMO-LUMO gap (Hartree): 0.1938
Electronic spatial extent r2 (Bohr^2): 1300.619
Zero-point vibrational energy (Hartree): 0.157636
Internal energy at 0 K (Hartree): -423.058852
Internal energy at 298.15 K (Hartree): -423.049839
Enthalpy at 298.15 K (Hartree): -423.048895
Free energy at 298.15 K (Hartree): -423.092631
Heat capacity at 298.15 K (cal/mol K): 34.101
Atomization energy at 0 K (kcal/mol): -1882.2508960401
Atomization energy at 298.15 K (kcal/mol): -1893.4820521221
Atomization enthalpy at 298.15 K (kcal/mol): -1904.15096014
Atomization free energy at 298.15 K (kcal/mol): -1753.9366007021