Molecule SMILES: OC1CC=CC1=O
Rotational constants A, B, C (GHz): 3.85814, 3.21877, 1.84763
Dipole moment mu (Debye): 3.0757
Isotropic polarizability alpha (Bohr^3): 55.92
HOMO energy (Hartree): -0.2473
LUMO energy (Hartree): -0.0559
HOMO-LUMO gap (Hartree): 0.1914
Electronic spatial extent r2 (Bohr^2): 653.1331
Zero-point vibrational energy (Hartree): 0.102496
Internal energy at 0 K (Hartree): -344.484341
Internal energy at 298.15 K (Hartree): -344.478222
Enthalpy at 298.15 K (Hartree): -344.477278
Free energy at 298.15 K (Hartree): -344.514346
Heat capacity at 298.15 K (cal/mol K): 22.742
Atomization energy at 0 K (kcal/mol): -1330.121414665
Atomization energy at 298.15 K (kcal/mol): -1337.8360103111
Atomization enthalpy at 298.15 K (kcal/mol): -1344.948197317
Atomization free energy at 298.15 K (kcal/mol): -1244.435060715