Molecule SMILES: C1CNc2c1[nH]nc2N
Rotational constants A, B, C (GHz): 3.17765, 1.55309, 1.06623
Dipole moment mu (Debye): 2.2144
Isotropic polarizability alpha (Bohr^3): 75.48
HOMO energy (Hartree): -0.1842
LUMO energy (Hartree): 0.0362
HOMO-LUMO gap (Hartree): 0.2204
Electronic spatial extent r2 (Bohr^2): 1091.2957
Zero-point vibrational energy (Hartree): 0.140717
Internal energy at 0 K (Hartree): -414.192509
Internal energy at 298.15 K (Hartree): -414.184853
Enthalpy at 298.15 K (Hartree): -414.183909
Free energy at 298.15 K (Hartree): -414.224392
Heat capacity at 298.15 K (cal/mol K): 29.742
Atomization energy at 0 K (kcal/mol): -1644.714266689
Atomization energy at 298.15 K (kcal/mol): -1655.018591978
Atomization enthalpy at 298.15 K (kcal/mol): -1664.501507986
Atomization free energy at 298.15 K (kcal/mol): -1527.860795727