Molecule SMILES: OC1CCC(CC1)C=O
Rotational constants A, B, C (GHz): 4.09205, 0.87515, 0.76607
Dipole moment mu (Debye): 2.8872
Isotropic polarizability alpha (Bohr^3): 79.58
HOMO energy (Hartree): -0.2468
LUMO energy (Hartree): -0.0204
HOMO-LUMO gap (Hartree): 0.2264
Electronic spatial extent r2 (Bohr^2): 1475.1531
Zero-point vibrational energy (Hartree): 0.183026
Internal energy at 0 K (Hartree): -424.258013
Internal energy at 298.15 K (Hartree): -424.248966
Enthalpy at 298.15 K (Hartree): -424.248022
Free energy at 298.15 K (Hartree): -424.292144
Heat capacity at 298.15 K (cal/mol K): 34.202
Atomization energy at 0 K (kcal/mol): -2006.8835960751
Atomization energy at 298.15 K (kcal/mol): -2019.870522339
Atomization enthalpy at 298.15 K (kcal/mol): -2031.725422367
Atomization free energy at 298.15 K (kcal/mol): -1865.4192221331