Molecule SMILES: OCC1NC11CC2NC12
Rotational constants A, B, C (GHz): 4.31996, 0.94245, 0.93081
Dipole moment mu (Debye): 3.5345
Isotropic polarizability alpha (Bohr^3): 76.24
HOMO energy (Hartree): -0.2337
LUMO energy (Hartree): 0.0691
HOMO-LUMO gap (Hartree): 0.3029
Electronic spatial extent r2 (Bohr^2): 1319.0854
Zero-point vibrational energy (Hartree): 0.160098
Internal energy at 0 K (Hartree): -419.119676
Internal energy at 298.15 K (Hartree): -419.111373
Enthalpy at 298.15 K (Hartree): -419.110429
Free energy at 298.15 K (Hartree): -419.152955
Heat capacity at 298.15 K (cal/mol K): 31.983
Atomization energy at 0 K (kcal/mol): -1759.5433936171
Atomization energy at 298.15 K (kcal/mol): -1771.2194535801
Atomization enthalpy at 298.15 K (kcal/mol): -1781.888361598
Atomization free energy at 298.15 K (kcal/mol): -1630.5551536131