Molecule SMILES: CCC1CC(=O)C(=O)C1
Rotational constants A, B, C (GHz): 3.24168, 1.01749, 0.80439
Dipole moment mu (Debye): 4.7653
Isotropic polarizability alpha (Bohr^3): 76.5
HOMO energy (Hartree): -0.2303
LUMO energy (Hartree): -0.0861
HOMO-LUMO gap (Hartree): 0.1442
Electronic spatial extent r2 (Bohr^2): 1416.0613
Zero-point vibrational energy (Hartree): 0.157988
Internal energy at 0 K (Hartree): -423.07332
Internal energy at 298.15 K (Hartree): -423.0643
Enthalpy at 298.15 K (Hartree): -423.063356
Free energy at 298.15 K (Hartree): -423.107561
Heat capacity at 298.15 K (cal/mol K): 33.234
Atomization energy at 0 K (kcal/mol): -1891.3296962521
Atomization energy at 298.15 K (kcal/mol): -1902.5564597711
Atomization enthalpy at 298.15 K (kcal/mol): -1913.225367789
Atomization free energy at 298.15 K (kcal/mol): -1763.305310072