Molecule SMILES: COC1OCC2OC12
Rotational constants A, B, C (GHz): 4.45912, 1.70048, 1.39812
Dipole moment mu (Debye): 2.5282
Isotropic polarizability alpha (Bohr^3): 60.99
HOMO energy (Hartree): -0.2576
LUMO energy (Hartree): 0.0765
HOMO-LUMO gap (Hartree): 0.3342
Electronic spatial extent r2 (Bohr^2): 900.1294
Zero-point vibrational energy (Hartree): 0.130221
Internal energy at 0 K (Hartree): -420.844601
Internal energy at 298.15 K (Hartree): -420.837258
Enthalpy at 298.15 K (Hartree): -420.836314
Free energy at 298.15 K (Hartree): -420.876621
Heat capacity at 298.15 K (cal/mol K): 26.474
Atomization energy at 0 K (kcal/mol): -1515.3212833801
Atomization energy at 298.15 K (kcal/mol): -1524.933466242
Atomization enthalpy at 298.15 K (kcal/mol): -1533.8240137541
Atomization free energy at 298.15 K (kcal/mol): -1408.145256216