Molecule SMILES: CCC1C2C(O)C1C2=O
Rotational constants A, B, C (GHz): 2.47198, 1.32604, 1.01279
Dipole moment mu (Debye): 2.8681
Isotropic polarizability alpha (Bohr^3): 76.53
HOMO energy (Hartree): -0.2373
LUMO energy (Hartree): 0.0042
HOMO-LUMO gap (Hartree): 0.2414
Electronic spatial extent r2 (Bohr^2): 1224.2681
Zero-point vibrational energy (Hartree): 0.158314
Internal energy at 0 K (Hartree): -422.98221
Internal energy at 298.15 K (Hartree): -422.973416
Enthalpy at 298.15 K (Hartree): -422.972472
Free energy at 298.15 K (Hartree): -423.015766
Heat capacity at 298.15 K (cal/mol K): 33.358
Atomization energy at 0 K (kcal/mol): -1834.1573512621
Atomization energy at 298.15 K (kcal/mol): -1845.525931815
Atomization enthalpy at 298.15 K (kcal/mol): -1856.194839833
Atomization free energy at 298.15 K (kcal/mol): -1705.703121417