Molecule SMILES: CCc1ccncc1N
Rotational constants A, B, C (GHz): 2.69598, 1.41575, 1.00223
Dipole moment mu (Debye): 3.3354
Isotropic polarizability alpha (Bohr^3): 86.09
HOMO energy (Hartree): -0.2098
LUMO energy (Hartree): -0.0105
HOMO-LUMO gap (Hartree): 0.1993
Electronic spatial extent r2 (Bohr^2): 1208.9656
Zero-point vibrational energy (Hartree): 0.161766
Internal energy at 0 K (Hartree): -382.137666
Internal energy at 298.15 K (Hartree): -382.129184
Enthalpy at 298.15 K (Hartree): -382.12824
Free energy at 298.15 K (Hartree): -382.170591
Heat capacity at 298.15 K (cal/mol K): 32.639
Atomization energy at 0 K (kcal/mol): -1907.5081332901
Atomization energy at 298.15 K (kcal/mol): -1919.0724966511
Atomization enthalpy at 298.15 K (kcal/mol): -1929.741404669
Atomization free energy at 298.15 K (kcal/mol): -1778.5537787721