Molecule SMILES: Cc1cnncc1C
Rotational constants A, B, C (GHz): 3.26263, 2.20023, 1.33573
Dipole moment mu (Debye): 4.8766
Isotropic polarizability alpha (Bohr^3): 72.99
HOMO energy (Hartree): -0.2245
LUMO energy (Hartree): -0.0403
HOMO-LUMO gap (Hartree): 0.1843
Electronic spatial extent r2 (Bohr^2): 901.8213
Zero-point vibrational energy (Hartree): 0.131365
Internal energy at 0 K (Hartree): -342.818008
Internal energy at 298.15 K (Hartree): -342.810594
Enthalpy at 298.15 K (Hartree): -342.809649
Free energy at 298.15 K (Hartree): -342.849554
Heat capacity at 298.15 K (cal/mol K): 27.331
Atomization energy at 0 K (kcal/mol): -1611.11053223
Atomization energy at 298.15 K (kcal/mol): -1620.678789462
Atomization enthalpy at 298.15 K (kcal/mol): -1629.568709465
Atomization free energy at 298.15 K (kcal/mol): -1503.7889229781