Molecule SMILES: CCNc1ncc(o1)N
Rotational constants A, B, C (GHz): 5.99225, 0.80168, 0.71848
Dipole moment mu (Debye): 2.8885
Isotropic polarizability alpha (Bohr^3): 77.43
HOMO energy (Hartree): -0.1926
LUMO energy (Hartree): 0.0347
HOMO-LUMO gap (Hartree): 0.2272
Electronic spatial extent r2 (Bohr^2): 1578.8803
Zero-point vibrational energy (Hartree): 0.148482
Internal energy at 0 K (Hartree): -435.298199
Internal energy at 298.15 K (Hartree): -435.288974
Enthalpy at 298.15 K (Hartree): -435.28803
Free energy at 298.15 K (Hartree): -435.332858
Heat capacity at 298.15 K (cal/mol K): 33.306
Atomization energy at 0 K (kcal/mol): -1722.96401148
Atomization energy at 298.15 K (kcal/mol): -1733.172327892
Atomization enthalpy at 298.15 K (kcal/mol): -1743.248239905
Atomization free energy at 298.15 K (kcal/mol): -1601.219107863