Molecule SMILES: CNc1ccccn1
Rotational constants A, B, C (GHz): 5.13187, 1.57201, 1.21471
Dipole moment mu (Debye): 1.8443
Isotropic polarizability alpha (Bohr^3): 76.52
HOMO energy (Hartree): -0.2002
LUMO energy (Hartree): -0.0078
HOMO-LUMO gap (Hartree): 0.1924
Electronic spatial extent r2 (Bohr^2): 975.6387
Zero-point vibrational energy (Hartree): 0.13337
Internal energy at 0 K (Hartree): -342.848438
Internal energy at 298.15 K (Hartree): -342.841228
Enthalpy at 298.15 K (Hartree): -342.840284
Free energy at 298.15 K (Hartree): -342.879981
Heat capacity at 298.15 K (cal/mol K): 26.922
Atomization energy at 0 K (kcal/mol): -1630.2056311
Atomization energy at 298.15 K (kcal/mol): -1639.901900168
Atomization enthalpy at 298.15 K (kcal/mol): -1648.79244768
Atomization free energy at 298.15 K (kcal/mol): -1522.882139321