Molecule SMILES: OC1CCCCCC1=O
Rotational constants A, B, C (GHz): 2.31519, 1.46612, 0.98852
Dipole moment mu (Debye): 3.2699
Isotropic polarizability alpha (Bohr^3): 78.26
HOMO energy (Hartree): -0.2593
LUMO energy (Hartree): -0.0245
HOMO-LUMO gap (Hartree): 0.2347
Electronic spatial extent r2 (Bohr^2): 1231.6294
Zero-point vibrational energy (Hartree): 0.183912
Internal energy at 0 K (Hartree): -424.266935
Internal energy at 298.15 K (Hartree): -424.258328
Enthalpy at 298.15 K (Hartree): -424.257384
Free energy at 298.15 K (Hartree): -424.300514
Heat capacity at 298.15 K (cal/mol K): 33.541
Atomization energy at 0 K (kcal/mol): -2012.4822313731
Atomization energy at 298.15 K (kcal/mol): -2025.745261597
Atomization enthalpy at 298.15 K (kcal/mol): -2037.600161625
Atomization free energy at 298.15 K (kcal/mol): -1870.6714724631