Molecule SMILES: CC12OCCC1CCO2
Rotational constants A, B, C (GHz): 2.11871, 1.94849, 1.47318
Dipole moment mu (Debye): 2.5579
Isotropic polarizability alpha (Bohr^3): 76.53
HOMO energy (Hartree): -0.2447
LUMO energy (Hartree): 0.0688
HOMO-LUMO gap (Hartree): 0.3134
Electronic spatial extent r2 (Bohr^2): 1022.0633
Zero-point vibrational energy (Hartree): 0.184685
Internal energy at 0 K (Hartree): -424.258078
Internal energy at 298.15 K (Hartree): -424.250006
Enthalpy at 298.15 K (Hartree): -424.249062
Free energy at 298.15 K (Hartree): -424.291362
Heat capacity at 298.15 K (cal/mol K): 31.672
Atomization energy at 0 K (kcal/mol): -2006.9243841601
Atomization energy at 298.15 K (kcal/mol): -2020.523131699
Atomization enthalpy at 298.15 K (kcal/mol): -2032.378031727
Atomization free energy at 298.15 K (kcal/mol): -1864.928510095