Molecule SMILES: CC1CCCC2C(O)C12
Rotational constants A, B, C (GHz): 2.00169, 1.76743, 1.27088
Dipole moment mu (Debye): 1.379
Isotropic polarizability alpha (Bohr^3): 84.7
HOMO energy (Hartree): -0.2463
LUMO energy (Hartree): 0.0672
HOMO-LUMO gap (Hartree): 0.3135
Electronic spatial extent r2 (Bohr^2): 1135.3735
Zero-point vibrational energy (Hartree): 0.207828
Internal energy at 0 K (Hartree): -388.295165
Internal energy at 298.15 K (Hartree): -388.286383
Enthalpy at 298.15 K (Hartree): -388.285439
Free energy at 298.15 K (Hartree): -388.327988
Heat capacity at 298.15 K (cal/mol K): 35.18
Atomization energy at 0 K (kcal/mol): -2166.5300432921
Atomization energy at 298.15 K (kcal/mol): -2181.4609924381
Atomization enthalpy at 298.15 K (kcal/mol): -2194.501884476
Atomization free energy at 298.15 K (kcal/mol): -2011.1299494781