Molecule SMILES: Cc1c(n(nc1N)C)C
Rotational constants A, B, C (GHz): 2.33918, 1.57765, 0.96085
Dipole moment mu (Debye): 1.9742
Isotropic polarizability alpha (Bohr^3): 84.71
HOMO energy (Hartree): -0.1886
LUMO energy (Hartree): 0.039
HOMO-LUMO gap (Hartree): 0.2276
Electronic spatial extent r2 (Bohr^2): 1252.4238
Zero-point vibrational energy (Hartree): 0.170636
Internal energy at 0 K (Hartree): -399.366414
Internal energy at 298.15 K (Hartree): -399.356079
Enthalpy at 298.15 K (Hartree): -399.355135
Free energy at 298.15 K (Hartree): -399.401909
Heat capacity at 298.15 K (cal/mol K): 36.499
Atomization energy at 0 K (kcal/mol): -1902.102770764
Atomization energy at 298.15 K (kcal/mol): -1913.392285183
Atomization enthalpy at 298.15 K (kcal/mol): -1924.654189206
Atomization free energy at 298.15 K (kcal/mol): -1767.767526571