Molecule SMILES: CC1CC23OCC2OC13
Rotational constants A, B, C (GHz): 3.39205, 1.52721, 1.26209
Dipole moment mu (Debye): 1.0353
Isotropic polarizability alpha (Bohr^3): 74.4
HOMO energy (Hartree): -0.2305
LUMO energy (Hartree): 0.0514
HOMO-LUMO gap (Hartree): 0.2818
Electronic spatial extent r2 (Bohr^2): 1038.9749
Zero-point vibrational energy (Hartree): 0.159526
Internal energy at 0 K (Hartree): -422.965412
Internal energy at 298.15 K (Hartree): -422.957765
Enthalpy at 298.15 K (Hartree): -422.956821
Free energy at 298.15 K (Hartree): -422.99736
Heat capacity at 298.15 K (cal/mol K): 30.197
Atomization energy at 0 K (kcal/mol): -1823.6164550801
Atomization energy at 298.15 K (kcal/mol): -1835.704788456
Atomization enthalpy at 298.15 K (kcal/mol): -1846.373696474
Atomization free energy at 298.15 K (kcal/mol): -1694.153190763