Molecule SMILES: C1CCCC(CC1)C=O
Rotational constants A, B, C (GHz): 2.68715, 1.09317, 0.86514
Dipole moment mu (Debye): 2.9774
Isotropic polarizability alpha (Bohr^3): 86.05
HOMO energy (Hartree): -0.2418
LUMO energy (Hartree): -0.0146
HOMO-LUMO gap (Hartree): 0.2273
Electronic spatial extent r2 (Bohr^2): 1404.3352
Zero-point vibrational energy (Hartree): 0.207364
Internal energy at 0 K (Hartree): -388.319621
Internal energy at 298.15 K (Hartree): -388.310402
Enthalpy at 298.15 K (Hartree): -388.309458
Free energy at 298.15 K (Hartree): -388.354197
Heat capacity at 298.15 K (cal/mol K): 34.686
Atomization energy at 0 K (kcal/mol): -2181.876403396
Atomization energy at 298.15 K (kcal/mol): -2196.5331311091
Atomization enthalpy at 298.15 K (kcal/mol): -2209.574023147
Atomization free energy at 298.15 K (kcal/mol): -2027.5763328591