Molecule SMILES: COC1CCCC1=O
Rotational constants A, B, C (GHz): 3.39074, 1.73633, 1.22467
Dipole moment mu (Debye): 2.375
Isotropic polarizability alpha (Bohr^3): 68.24
HOMO energy (Hartree): -0.2223
LUMO energy (Hartree): -0.022
HOMO-LUMO gap (Hartree): 0.2003
Electronic spatial extent r2 (Bohr^2): 1002.7684
Zero-point vibrational energy (Hartree): 0.153499
Internal energy at 0 K (Hartree): -384.962499
Internal energy at 298.15 K (Hartree): -384.954391
Enthalpy at 298.15 K (Hartree): -384.953447
Free energy at 298.15 K (Hartree): -384.995395
Heat capacity at 298.15 K (cal/mol K): 29.562
Atomization energy at 0 K (kcal/mol): -1725.636572311
Atomization energy at 298.15 K (kcal/mol): -1736.5464437851
Atomization enthalpy at 298.15 K (kcal/mol): -1746.622983307
Atomization free energy at 298.15 K (kcal/mol): -1605.895304931