Molecule SMILES: C1NC11COC11COC1
Rotational constants A, B, C (GHz): 2.65324, 1.53161, 1.24294
Dipole moment mu (Debye): 1.4446
Isotropic polarizability alpha (Bohr^3): 71.22
HOMO energy (Hartree): -0.2509
LUMO energy (Hartree): 0.0545
HOMO-LUMO gap (Hartree): 0.3055
Electronic spatial extent r2 (Bohr^2): 1055.4305
Zero-point vibrational energy (Hartree): 0.147635
Internal energy at 0 K (Hartree): -439.006186
Internal energy at 298.15 K (Hartree): -438.998247
Enthalpy at 298.15 K (Hartree): -438.997303
Free energy at 298.15 K (Hartree): -439.039192
Heat capacity at 298.15 K (cal/mol K): 29.865
Atomization energy at 0 K (kcal/mol): -1700.5983357021
Atomization energy at 298.15 K (kcal/mol): -1711.614256197
Atomization enthalpy at 298.15 K (kcal/mol): -1721.69016821
Atomization free energy at 298.15 K (kcal/mol): -1578.176349874