Molecule SMILES: O=CCC1CCC1C=O
Rotational constants A, B, C (GHz): 2.49587, 1.10818, 0.84361
Dipole moment mu (Debye): 3.4938
Isotropic polarizability alpha (Bohr^3): 76.77
HOMO energy (Hartree): -0.2468
LUMO energy (Hartree): -0.0301
HOMO-LUMO gap (Hartree): 0.2167
Electronic spatial extent r2 (Bohr^2): 1360.7737
Zero-point vibrational energy (Hartree): 0.157017
Internal energy at 0 K (Hartree): -423.031276
Internal energy at 298.15 K (Hartree): -423.021906
Enthalpy at 298.15 K (Hartree): -423.020962
Free energy at 298.15 K (Hartree): -423.06697
Heat capacity at 298.15 K (cal/mol K): 32.815
Atomization energy at 0 K (kcal/mol): -1864.9467078561
Atomization energy at 298.15 K (kcal/mol): -1875.9538432251
Atomization enthalpy at 298.15 K (kcal/mol): -1886.622751243
Atomization free energy at 298.15 K (kcal/mol): -1737.8340922531