Molecule SMILES: OCC1OC2COC12
Rotational constants A, B, C (GHz): 4.26926, 1.59726, 1.45621
Dipole moment mu (Debye): 2.4728
Isotropic polarizability alpha (Bohr^3): 59.95
HOMO energy (Hartree): -0.2533
LUMO energy (Hartree): 0.0478
HOMO-LUMO gap (Hartree): 0.3011
Electronic spatial extent r2 (Bohr^2): 889.1554
Zero-point vibrational energy (Hartree): 0.130907
Internal energy at 0 K (Hartree): -420.819608
Internal energy at 298.15 K (Hartree): -420.812517
Enthalpy at 298.15 K (Hartree): -420.811573
Free energy at 298.15 K (Hartree): -420.851275
Heat capacity at 298.15 K (cal/mol K): 26.403
Atomization energy at 0 K (kcal/mol): -1499.6379509431
Atomization energy at 298.15 K (kcal/mol): -1509.408266073
Atomization enthalpy at 298.15 K (kcal/mol): -1518.298813585
Atomization free energy at 298.15 K (kcal/mol): -1392.240413102