Molecule SMILES: OCCN1C2C3OC2C13
Rotational constants A, B, C (GHz): 4.40232, 1.06863, 0.98736
Dipole moment mu (Debye): 2.7493
Isotropic polarizability alpha (Bohr^3): 71.94
HOMO energy (Hartree): -0.2207
LUMO energy (Hartree): 0.0648
HOMO-LUMO gap (Hartree): 0.2856
Electronic spatial extent r2 (Bohr^2): 1217.0409
Zero-point vibrational energy (Hartree): 0.14641
Internal energy at 0 K (Hartree): -438.945752
Internal energy at 298.15 K (Hartree): -438.937845
Enthalpy at 298.15 K (Hartree): -438.936901
Free energy at 298.15 K (Hartree): -438.978603
Heat capacity at 298.15 K (cal/mol K): 30.318
Atomization energy at 0 K (kcal/mol): -1662.6754567961
Atomization energy at 298.15 K (kcal/mol): -1673.7114575791
Atomization enthalpy at 298.15 K (kcal/mol): -1683.787369592
Atomization free energy at 298.15 K (kcal/mol): -1540.1562070731