Molecule SMILES: CNc1coc(n1)NC
Rotational constants A, B, C (GHz): 6.17944, 0.86608, 0.77386
Dipole moment mu (Debye): 1.5022
Isotropic polarizability alpha (Bohr^3): 77.39
HOMO energy (Hartree): -0.1741
LUMO energy (Hartree): 0.0482
HOMO-LUMO gap (Hartree): 0.2223
Electronic spatial extent r2 (Bohr^2): 1487.284
Zero-point vibrational energy (Hartree): 0.148372
Internal energy at 0 K (Hartree): -435.290975
Internal energy at 298.15 K (Hartree): -435.281609
Enthalpy at 298.15 K (Hartree): -435.280665
Free energy at 298.15 K (Hartree): -435.32535
Heat capacity at 298.15 K (cal/mol K): 33.484
Atomization energy at 0 K (kcal/mol): -1718.430886464
Atomization energy at 298.15 K (kcal/mol): -1728.550724107
Atomization enthalpy at 298.15 K (kcal/mol): -1738.62663612
Atomization free energy at 298.15 K (kcal/mol): -1596.507770291