Molecule SMILES: OC1CC=CC(=O)C1
Rotational constants A, B, C (GHz): 3.42844, 1.76988, 1.21521
Dipole moment mu (Debye): 4.2743
Isotropic polarizability alpha (Bohr^3): 67.75
HOMO energy (Hartree): -0.2411
LUMO energy (Hartree): -0.0512
HOMO-LUMO gap (Hartree): 0.1899
Electronic spatial extent r2 (Bohr^2): 950.7387
Zero-point vibrational energy (Hartree): 0.131201
Internal energy at 0 K (Hartree): -383.775816
Internal energy at 298.15 K (Hartree): -383.768523
Enthalpy at 298.15 K (Hartree): -383.767579
Free energy at 298.15 K (Hartree): -383.807308
Heat capacity at 298.15 K (cal/mol K): 27.788
Atomization energy at 0 K (kcal/mol): -1608.8339295781
Atomization energy at 298.15 K (kcal/mol): -1618.4781153991
Atomization enthalpy at 298.15 K (kcal/mol): -1627.368662911
Atomization free energy at 298.15 K (kcal/mol): -1501.582601334