Molecule SMILES: OCC1OC23CN(C2)C13
Rotational constants A, B, C (GHz): 4.43263, 1.13322, 1.09165
Dipole moment mu (Debye): 1.3526
Isotropic polarizability alpha (Bohr^3): 73.46
HOMO energy (Hartree): -0.2315
LUMO energy (Hartree): 0.0242
HOMO-LUMO gap (Hartree): 0.2556
Electronic spatial extent r2 (Bohr^2): 1144.886
Zero-point vibrational energy (Hartree): 0.147642
Internal energy at 0 K (Hartree): -438.894427
Internal energy at 298.15 K (Hartree): -438.886832
Enthalpy at 298.15 K (Hartree): -438.885888
Free energy at 298.15 K (Hartree): -438.926496
Heat capacity at 298.15 K (cal/mol K): 30.22
Atomization energy at 0 K (kcal/mol): -1630.4685573711
Atomization energy at 298.15 K (kcal/mol): -1641.700340962
Atomization enthalpy at 298.15 K (kcal/mol): -1651.776252975
Atomization free energy at 298.15 K (kcal/mol): -1507.45859561