Molecule SMILES: Cc1c(c2n(n1)CC2)N
Rotational constants A, B, C (GHz): 3.12442, 1.47101, 1.02218
Dipole moment mu (Debye): 2.8224
Isotropic polarizability alpha (Bohr^3): 82.02
HOMO energy (Hartree): -0.1855
LUMO energy (Hartree): 0.0394
HOMO-LUMO gap (Hartree): 0.2249
Electronic spatial extent r2 (Bohr^2): 1163.7452
Zero-point vibrational energy (Hartree): 0.149203
Internal energy at 0 K (Hartree): -398.113473
Internal energy at 298.15 K (Hartree): -398.104706
Enthalpy at 298.15 K (Hartree): -398.103762
Free energy at 298.15 K (Hartree): -398.147581
Heat capacity at 298.15 K (cal/mol K): 31.673
Atomization energy at 0 K (kcal/mol): -1743.722636709
Atomization energy at 298.15 K (kcal/mol): -1754.2189797521
Atomization enthalpy at 298.15 K (kcal/mol): -1764.294891765
Atomization free energy at 298.15 K (kcal/mol): -1621.887999305