Molecule SMILES: CCCCC1CC(=O)C1
Rotational constants A, B, C (GHz): 5.69755, 0.56084, 0.53244
Dipole moment mu (Debye): 3.0221
Isotropic polarizability alpha (Bohr^3): 87.53
HOMO energy (Hartree): -0.2387
LUMO energy (Hartree): -0.0158
HOMO-LUMO gap (Hartree): 0.2229
Electronic spatial extent r2 (Bohr^2): 2110.7044
Zero-point vibrational energy (Hartree): 0.203795
Internal energy at 0 K (Hartree): -388.312475
Internal energy at 298.15 K (Hartree): -388.302217
Enthalpy at 298.15 K (Hartree): -388.301272
Free energy at 298.15 K (Hartree): -388.349026
Heat capacity at 298.15 K (cal/mol K): 37.216
Atomization energy at 0 K (kcal/mol): -2177.3922240821
Atomization energy at 298.15 K (kcal/mol): -2191.3969699441
Atomization enthalpy at 298.15 K (kcal/mol): -2204.437234473
Atomization free energy at 298.15 K (kcal/mol): -2024.3314838201