Molecule SMILES: OCC1NC11CN2CC12
Rotational constants A, B, C (GHz): 4.44337, 0.9366, 0.91996
Dipole moment mu (Debye): 1.7291
Isotropic polarizability alpha (Bohr^3): 75.83
HOMO energy (Hartree): -0.2289
LUMO energy (Hartree): 0.0647
HOMO-LUMO gap (Hartree): 0.2936
Electronic spatial extent r2 (Bohr^2): 1324.1547
Zero-point vibrational energy (Hartree): 0.160003
Internal energy at 0 K (Hartree): -419.119308
Internal energy at 298.15 K (Hartree): -419.111031
Enthalpy at 298.15 K (Hartree): -419.110086
Free energy at 298.15 K (Hartree): -419.15256
Heat capacity at 298.15 K (cal/mol K): 31.745
Atomization energy at 0 K (kcal/mol): -1759.312470305
Atomization energy at 298.15 K (kcal/mol): -1771.004845502
Atomization enthalpy at 298.15 K (kcal/mol): -1781.673126011
Atomization free energy at 298.15 K (kcal/mol): -1630.3072875581