Molecule SMILES: C1C2C3C2C2OC1OC32
Rotational constants A, B, C (GHz): 2.78824, 2.30204, 2.08816
Dipole moment mu (Debye): 1.8544
Isotropic polarizability alpha (Bohr^3): 68.22
HOMO energy (Hartree): -0.2488
LUMO energy (Hartree): 0.0825
HOMO-LUMO gap (Hartree): 0.3313
Electronic spatial extent r2 (Bohr^2): 778.2744
Zero-point vibrational energy (Hartree): 0.140673
Internal energy at 0 K (Hartree): -421.815954
Internal energy at 298.15 K (Hartree): -421.810538
Enthalpy at 298.15 K (Hartree): -421.809594
Free energy at 298.15 K (Hartree): -421.845376
Heat capacity at 298.15 K (cal/mol K): 24.17
Atomization energy at 0 K (kcal/mol): -1730.172834872
Atomization energy at 298.15 K (kcal/mol): -1741.8840353391
Atomization enthalpy at 298.15 K (kcal/mol): -1751.3669513471
Atomization free energy at 298.15 K (kcal/mol): -1612.495444593