Molecule SMILES: OC1C2C3CCC1C23O
Rotational constants A, B, C (GHz): 2.57395, 1.68044, 1.43871
Dipole moment mu (Debye): 1.5898
Isotropic polarizability alpha (Bohr^3): 73.85
HOMO energy (Hartree): -0.2317
LUMO energy (Hartree): 0.0672
HOMO-LUMO gap (Hartree): 0.2989
Electronic spatial extent r2 (Bohr^2): 988.7384
Zero-point vibrational energy (Hartree): 0.160639
Internal energy at 0 K (Hartree): -423.000468
Internal energy at 298.15 K (Hartree): -422.992687
Enthalpy at 298.15 K (Hartree): -422.991743
Free energy at 298.15 K (Hartree): -423.032151
Heat capacity at 298.15 K (cal/mol K): 31.554
Atomization energy at 0 K (kcal/mol): -1845.6144105841
Atomization energy at 298.15 K (kcal/mol): -1857.6186577541
Atomization enthalpy at 298.15 K (kcal/mol): -1868.287565772
Atomization free energy at 298.15 K (kcal/mol): -1715.9848563821