Molecule SMILES: CC1CCCC(=O)C1C
Rotational constants A, B, C (GHz): 2.11096, 1.48657, 1.09522
Dipole moment mu (Debye): 2.9409
Isotropic polarizability alpha (Bohr^3): 85.17
HOMO energy (Hartree): -0.2299
LUMO energy (Hartree): -0.0078
HOMO-LUMO gap (Hartree): 0.2221
Electronic spatial extent r2 (Bohr^2): 1236.3242
Zero-point vibrational energy (Hartree): 0.20664
Internal energy at 0 K (Hartree): -388.339938
Internal energy at 298.15 K (Hartree): -388.330587
Enthalpy at 298.15 K (Hartree): -388.329643
Free energy at 298.15 K (Hartree): -388.373682
Heat capacity at 298.15 K (cal/mol K): 36.135
Atomization energy at 0 K (kcal/mol): -2194.6255037491
Atomization energy at 298.15 K (kcal/mol): -2209.1994002741
Atomization enthalpy at 298.15 K (kcal/mol): -2222.240292312
Atomization free energy at 298.15 K (kcal/mol): -2039.803345724