Molecule SMILES: OCC1OC11CN2CC12
Rotational constants A, B, C (GHz): 4.65537, 0.93481, 0.92177
Dipole moment mu (Debye): 1.5768
Isotropic polarizability alpha (Bohr^3): 72.18
HOMO energy (Hartree): -0.2405
LUMO energy (Hartree): 0.0676
HOMO-LUMO gap (Hartree): 0.3081
Electronic spatial extent r2 (Bohr^2): 1309.4608
Zero-point vibrational energy (Hartree): 0.147008
Internal energy at 0 K (Hartree): -439.002872
Internal energy at 298.15 K (Hartree): -438.994631
Enthalpy at 298.15 K (Hartree): -438.993687
Free energy at 298.15 K (Hartree): -439.03617
Heat capacity at 298.15 K (cal/mol K): 31.171
Atomization energy at 0 K (kcal/mol): -1698.5187708761
Atomization energy at 298.15 K (kcal/mol): -1709.345183653
Atomization enthalpy at 298.15 K (kcal/mol): -1719.421095666
Atomization free energy at 298.15 K (kcal/mol): -1576.280017676