Molecule SMILES: O=CCC1CCC(=O)C1
Rotational constants A, B, C (GHz): 3.47802, 0.87155, 0.72895
Dipole moment mu (Debye): 3.7106
Isotropic polarizability alpha (Bohr^3): 76.43
HOMO energy (Hartree): -0.244
LUMO energy (Hartree): -0.0283
HOMO-LUMO gap (Hartree): 0.2157
Electronic spatial extent r2 (Bohr^2): 1506.0686
Zero-point vibrational energy (Hartree): 0.157969
Internal energy at 0 K (Hartree): -423.073448
Internal energy at 298.15 K (Hartree): -423.064492
Enthalpy at 298.15 K (Hartree): -423.063547
Free energy at 298.15 K (Hartree): -423.108479
Heat capacity at 298.15 K (cal/mol K): 32.381
Atomization energy at 0 K (kcal/mol): -1891.4100174041
Atomization energy at 298.15 K (kcal/mol): -1902.676941499
Atomization enthalpy at 298.15 K (kcal/mol): -1913.345222008
Atomization free energy at 298.15 K (kcal/mol): -1763.8813633341