Molecule SMILES: CC1CCCCCC1=O
Rotational constants A, B, C (GHz): 2.2074, 1.48388, 1.07564
Dipole moment mu (Debye): 2.7254
Isotropic polarizability alpha (Bohr^3): 85.12
HOMO energy (Hartree): -0.2334
LUMO energy (Hartree): -0.0108
HOMO-LUMO gap (Hartree): 0.2226
Electronic spatial extent r2 (Bohr^2): 1241.3994
Zero-point vibrational energy (Hartree): 0.207497
Internal energy at 0 K (Hartree): -388.333319
Internal energy at 298.15 K (Hartree): -388.324085
Enthalpy at 298.15 K (Hartree): -388.32314
Free energy at 298.15 K (Hartree): -388.367271
Heat capacity at 298.15 K (cal/mol K): 35.293
Atomization energy at 0 K (kcal/mol): -2190.4720216781
Atomization energy at 298.15 K (kcal/mol): -2205.1193367561
Atomization enthalpy at 298.15 K (kcal/mol): -2218.159601285
Atomization free energy at 298.15 K (kcal/mol): -2035.7803855251