Molecule SMILES: CNc1c(coc1N)N
Rotational constants A, B, C (GHz): 2.01766, 1.74888, 0.99436
Dipole moment mu (Debye): 2.6778
Isotropic polarizability alpha (Bohr^3): 76.18
HOMO energy (Hartree): -0.1687
LUMO energy (Hartree): 0.0525
HOMO-LUMO gap (Hartree): 0.2212
Electronic spatial extent r2 (Bohr^2): 1187.6658
Zero-point vibrational energy (Hartree): 0.148568
Internal energy at 0 K (Hartree): -435.269384
Internal energy at 298.15 K (Hartree): -435.259932
Enthalpy at 298.15 K (Hartree): -435.258988
Free energy at 298.15 K (Hartree): -435.303299
Heat capacity at 298.15 K (cal/mol K): 35.189
Atomization energy at 0 K (kcal/mol): -1704.882339645
Atomization energy at 298.15 K (kcal/mol): -1714.948211514
Atomization enthalpy at 298.15 K (kcal/mol): -1725.024123527
Atomization free energy at 298.15 K (kcal/mol): -1582.670569332