Molecule SMILES: O=CC1OC11CCCC1
Rotational constants A, B, C (GHz): 3.47323, 1.16406, 0.99153
Dipole moment mu (Debye): 3.3225
Isotropic polarizability alpha (Bohr^3): 76.76
HOMO energy (Hartree): -0.2549
LUMO energy (Hartree): -0.0397
HOMO-LUMO gap (Hartree): 0.2152
Electronic spatial extent r2 (Bohr^2): 1227.6275
Zero-point vibrational energy (Hartree): 0.158806
Internal energy at 0 K (Hartree): -423.031937
Internal energy at 298.15 K (Hartree): -423.023523
Enthalpy at 298.15 K (Hartree): -423.022579
Free energy at 298.15 K (Hartree): -423.065616
Heat capacity at 298.15 K (cal/mol K): 31.387
Atomization energy at 0 K (kcal/mol): -1865.3614913051
Atomization energy at 298.15 K (kcal/mol): -1876.968525278
Atomization enthalpy at 298.15 K (kcal/mol): -1887.637433296
Atomization free energy at 298.15 K (kcal/mol): -1736.984445067