Molecule SMILES: OCC12CCC(CC1)C2
Rotational constants A, B, C (GHz): 2.94081, 1.3301, 1.21919
Dipole moment mu (Debye): 1.2875
Isotropic polarizability alpha (Bohr^3): 84.03
HOMO energy (Hartree): -0.2608
LUMO energy (Hartree): 0.0759
HOMO-LUMO gap (Hartree): 0.3367
Electronic spatial extent r2 (Bohr^2): 1154.5031
Zero-point vibrational energy (Hartree): 0.209102
Internal energy at 0 K (Hartree): -388.314204
Internal energy at 298.15 K (Hartree): -388.305944
Enthalpy at 298.15 K (Hartree): -388.305
Free energy at 298.15 K (Hartree): -388.346681
Heat capacity at 298.15 K (cal/mol K): 33.517
Atomization energy at 0 K (kcal/mol): -2178.4771871431
Atomization energy at 298.15 K (kcal/mol): -2193.7356959871
Atomization enthalpy at 298.15 K (kcal/mol): -2206.776588025
Atomization free energy at 298.15 K (kcal/mol): -2022.8599752151