Molecule SMILES: C1CC11OC2C3OC1C23
Rotational constants A, B, C (GHz): 3.73116, 1.63264, 1.47638
Dipole moment mu (Debye): 1.9852
Isotropic polarizability alpha (Bohr^3): 70.99
HOMO energy (Hartree): -0.2112
LUMO energy (Hartree): 0.0693
HOMO-LUMO gap (Hartree): 0.2805
Electronic spatial extent r2 (Bohr^2): 923.8169
Zero-point vibrational energy (Hartree): 0.136687
Internal energy at 0 K (Hartree): -421.753354
Internal energy at 298.15 K (Hartree): -421.746801
Enthalpy at 298.15 K (Hartree): -421.745857
Free energy at 298.15 K (Hartree): -421.7841
Heat capacity at 298.15 K (cal/mol K): 27.3
Atomization energy at 0 K (kcal/mol): -1690.8907714721
Atomization energy at 298.15 K (kcal/mol): -1701.888494206
Atomization enthalpy at 298.15 K (kcal/mol): -1711.371410214
Atomization free energy at 298.15 K (kcal/mol): -1574.0442031091