Molecule SMILES: OCC1CC(O)C2CC12
Rotational constants A, B, C (GHz): 2.86013, 1.15117, 0.92858
Dipole moment mu (Debye): 1.3706
Isotropic polarizability alpha (Bohr^3): 77.76
HOMO energy (Hartree): -0.252
LUMO energy (Hartree): 0.0751
HOMO-LUMO gap (Hartree): 0.3271
Electronic spatial extent r2 (Bohr^2): 1301.6653
Zero-point vibrational energy (Hartree): 0.183397
Internal energy at 0 K (Hartree): -424.216272
Internal energy at 298.15 K (Hartree): -424.207338
Enthalpy at 298.15 K (Hartree): -424.206394
Free energy at 298.15 K (Hartree): -424.249846
Heat capacity at 298.15 K (cal/mol K): 34.494
Atomization energy at 0 K (kcal/mol): -1980.6907429061
Atomization energy at 298.15 K (kcal/mol): -1993.7485776871
Atomization enthalpy at 298.15 K (kcal/mol): -2005.603477715
Atomization free energy at 298.15 K (kcal/mol): -1838.876846451