Molecule SMILES: Cc1ncccn1
Rotational constants A, B, C (GHz): 5.90331, 2.75259, 1.89923
Dipole moment mu (Debye): 1.565
Isotropic polarizability alpha (Bohr^3): 61.2
HOMO energy (Hartree): -0.2443
LUMO energy (Hartree): -0.0361
HOMO-LUMO gap (Hartree): 0.2082
Electronic spatial extent r2 (Bohr^2): 651.2143
Zero-point vibrational energy (Hartree): 0.103946
Internal energy at 0 K (Hartree): -303.560907
Internal energy at 298.15 K (Hartree): -303.554892
Enthalpy at 298.15 K (Hartree): -303.553948
Free energy at 298.15 K (Hartree): -303.591796
Heat capacity at 298.15 K (cal/mol K): 21.333
Atomization energy at 0 K (kcal/mol): -1353.968011683
Atomization energy at 298.15 K (kcal/mol): -1361.747868265
Atomization enthalpy at 298.15 K (kcal/mol): -1368.860055271
Atomization free energy at 298.15 K (kcal/mol): -1268.732209195