Molecule SMILES: OC1CCCC1CC=O
Rotational constants A, B, C (GHz): 3.12221, 0.96976, 0.84371
Dipole moment mu (Debye): 4.1336
Isotropic polarizability alpha (Bohr^3): 78.94
HOMO energy (Hartree): -0.2438
LUMO energy (Hartree): -0.0147
HOMO-LUMO gap (Hartree): 0.229
Electronic spatial extent r2 (Bohr^2): 1415.5785
Zero-point vibrational energy (Hartree): 0.181993
Internal energy at 0 K (Hartree): -424.2498
Internal energy at 298.15 K (Hartree): -424.24019
Enthalpy at 298.15 K (Hartree): -424.239246
Free energy at 298.15 K (Hartree): -424.285715
Heat capacity at 298.15 K (cal/mol K): 34.563
Atomization energy at 0 K (kcal/mol): -2001.7298646581
Atomization energy at 298.15 K (kcal/mol): -2014.363503355
Atomization enthalpy at 298.15 K (kcal/mol): -2026.218403383
Atomization free energy at 298.15 K (kcal/mol): -1861.3849667721