Molecule SMILES: OC1C=CCC(=O)C1=O
Rotational constants A, B, C (GHz): 2.06613, 1.80865, 1.25553
Dipole moment mu (Debye): 5.0254
Isotropic polarizability alpha (Bohr^3): 67.46
HOMO energy (Hartree): -0.2361
LUMO energy (Hartree): -0.0807
HOMO-LUMO gap (Hartree): 0.1554
Electronic spatial extent r2 (Bohr^2): 1018.9811
Zero-point vibrational energy (Hartree): 0.111358
Internal energy at 0 K (Hartree): -457.782726
Internal energy at 298.15 K (Hartree): -457.774309
Enthalpy at 298.15 K (Hartree): -457.773365
Free energy at 298.15 K (Hartree): -457.816649
Heat capacity at 298.15 K (cal/mol K): 30.173
Atomization energy at 0 K (kcal/mol): -1572.9887329711
Atomization energy at 298.15 K (kcal/mol): -1581.039045932
Atomization enthalpy at 298.15 K (kcal/mol): -1589.33596993
Atomization free energy at 298.15 K (kcal/mol): -1471.2506988011