Molecule SMILES: COC1C2NC3C2NC13
Rotational constants A, B, C (GHz): 3.46196, 1.49891, 1.30966
Dipole moment mu (Debye): 2.1773
Isotropic polarizability alpha (Bohr^3): 74.64
HOMO energy (Hartree): -0.2166
LUMO energy (Hartree): 0.0688
HOMO-LUMO gap (Hartree): 0.2854
Electronic spatial extent r2 (Bohr^2): 1022.7811
Zero-point vibrational energy (Hartree): 0.161992
Internal energy at 0 K (Hartree): -419.119126
Internal energy at 298.15 K (Hartree): -419.111883
Enthalpy at 298.15 K (Hartree): -419.110938
Free energy at 298.15 K (Hartree): -419.150999
Heat capacity at 298.15 K (cal/mol K): 28.857
Atomization energy at 0 K (kcal/mol): -1759.198263667
Atomization energy at 298.15 K (kcal/mol): -1771.53948317
Atomization enthalpy at 298.15 K (kcal/mol): -1782.207763679
Atomization free energy at 298.15 K (kcal/mol): -1629.327746009