Molecule SMILES: OC1CCC(CC=O)=C1
Rotational constants A, B, C (GHz): 4.28283, 0.8277, 0.75621
Dipole moment mu (Debye): 1.145
Isotropic polarizability alpha (Bohr^3): 79.35
HOMO energy (Hartree): -0.2468
LUMO energy (Hartree): -0.0352
HOMO-LUMO gap (Hartree): 0.2116
Electronic spatial extent r2 (Bohr^2): 1495.5943
Zero-point vibrational energy (Hartree): 0.158202
Internal energy at 0 K (Hartree): -423.047677
Internal energy at 298.15 K (Hartree): -423.038363
Enthalpy at 298.15 K (Hartree): -423.037419
Free energy at 298.15 K (Hartree): -423.083731
Heat capacity at 298.15 K (cal/mol K): 33.197
Atomization energy at 0 K (kcal/mol): -1875.2384829651
Atomization energy at 298.15 K (kcal/mol): -1886.280758838
Atomization enthalpy at 298.15 K (kcal/mol): -1896.949666856
Atomization free energy at 298.15 K (kcal/mol): -1748.351770602