Molecule SMILES: C1COC2C3OC2C3O1
Rotational constants A, B, C (GHz): 3.03878, 1.81027, 1.35173
Dipole moment mu (Debye): 1.7494
Isotropic polarizability alpha (Bohr^3): 67.56
HOMO energy (Hartree): -0.2522
LUMO energy (Hartree): 0.0595
HOMO-LUMO gap (Hartree): 0.3118
Electronic spatial extent r2 (Bohr^2): 938.1012
Zero-point vibrational energy (Hartree): 0.137733
Internal energy at 0 K (Hartree): -458.875737
Internal energy at 298.15 K (Hartree): -458.869156
Enthalpy at 298.15 K (Hartree): -458.868211
Free energy at 298.15 K (Hartree): -458.90661
Heat capacity at 298.15 K (cal/mol K): 26.81
Atomization energy at 0 K (kcal/mol): -1631.0113526561
Atomization energy at 298.15 K (kcal/mol): -1641.990877629
Atomization enthalpy at 298.15 K (kcal/mol): -1651.473166128
Atomization free energy at 298.15 K (kcal/mol): -1513.9884542641