Molecule SMILES: OCC12CCOC1C2O
Rotational constants A, B, C (GHz): 2.53903, 1.37611, 1.15897
Dipole moment mu (Debye): 0.9634
Isotropic polarizability alpha (Bohr^3): 70.37
HOMO energy (Hartree): -0.2412
LUMO energy (Hartree): 0.0736
HOMO-LUMO gap (Hartree): 0.3148
Electronic spatial extent r2 (Bohr^2): 1127.5938
Zero-point vibrational energy (Hartree): 0.159575
Internal energy at 0 K (Hartree): -460.135191
Internal energy at 298.15 K (Hartree): -460.126624
Enthalpy at 298.15 K (Hartree): -460.12568
Free energy at 298.15 K (Hartree): -460.168357
Heat capacity at 298.15 K (cal/mol K): 32.7
Atomization energy at 0 K (kcal/mol): -1793.4784528281
Atomization energy at 298.15 K (kcal/mol): -1804.988850415
Atomization enthalpy at 298.15 K (kcal/mol): -1815.657758433
Atomization free energy at 298.15 K (kcal/mol): -1664.5234708011