Molecule SMILES: O=C1CCC1C1CCO1
Rotational constants A, B, C (GHz): 3.33088, 1.12343, 0.88445
Dipole moment mu (Debye): 0.9781
Isotropic polarizability alpha (Bohr^3): 76.19
HOMO energy (Hartree): -0.2367
LUMO energy (Hartree): -0.024
HOMO-LUMO gap (Hartree): 0.2127
Electronic spatial extent r2 (Bohr^2): 1310.1487
Zero-point vibrational energy (Hartree): 0.158591
Internal energy at 0 K (Hartree): -423.013467
Internal energy at 298.15 K (Hartree): -423.004776
Enthalpy at 298.15 K (Hartree): -423.003832
Free energy at 298.15 K (Hartree): -423.048472
Heat capacity at 298.15 K (cal/mol K): 31.198
Atomization energy at 0 K (kcal/mol): -1853.7714000751
Atomization energy at 298.15 K (kcal/mol): -1865.204614055
Atomization enthalpy at 298.15 K (kcal/mol): -1875.873522073
Atomization free energy at 298.15 K (kcal/mol): -1726.226430771