Molecule SMILES: OCC12CC(C1)C2O
Rotational constants A, B, C (GHz): 3.35314, 1.64903, 1.38806
Dipole moment mu (Debye): 1.8663
Isotropic polarizability alpha (Bohr^3): 67.78
HOMO energy (Hartree): -0.2477
LUMO energy (Hartree): 0.0649
HOMO-LUMO gap (Hartree): 0.3125
Electronic spatial extent r2 (Bohr^2): 945.6611
Zero-point vibrational energy (Hartree): 0.153752
Internal energy at 0 K (Hartree): -384.879218
Internal energy at 298.15 K (Hartree): -384.871329
Enthalpy at 298.15 K (Hartree): -384.870385
Free energy at 298.15 K (Hartree): -384.911403
Heat capacity at 298.15 K (cal/mol K): 30.104
Atomization energy at 0 K (kcal/mol): -1673.376995282
Atomization energy at 298.15 K (kcal/mol): -1684.4242912271
Atomization enthalpy at 298.15 K (kcal/mol): -1694.500830749
Atomization free energy at 298.15 K (kcal/mol): -1553.189569003