Molecule SMILES: OC12CCC(C1)C(=O)C2
Rotational constants A, B, C (GHz): 2.74376, 1.57452, 1.3157
Dipole moment mu (Debye): 2.5446
Isotropic polarizability alpha (Bohr^3): 73.93
HOMO energy (Hartree): -0.2351
LUMO energy (Hartree): -0.0124
HOMO-LUMO gap (Hartree): 0.2228
Electronic spatial extent r2 (Bohr^2): 1021.2272
Zero-point vibrational energy (Hartree): 0.160913
Internal energy at 0 K (Hartree): -423.06855
Internal energy at 298.15 K (Hartree): -423.060956
Enthalpy at 298.15 K (Hartree): -423.060012
Free energy at 298.15 K (Hartree): -423.10024
Heat capacity at 298.15 K (cal/mol K): 31.012
Atomization energy at 0 K (kcal/mol): -1888.3364783221
Atomization energy at 298.15 K (kcal/mol): -1900.4580696751
Atomization enthalpy at 298.15 K (kcal/mol): -1911.126977693
Atomization free energy at 298.15 K (kcal/mol): -1758.7113166831