Molecule SMILES: Cc1ccncn1
Rotational constants A, B, C (GHz): 6.06085, 2.64818, 1.86411
Dipole moment mu (Debye): 2.4107
Isotropic polarizability alpha (Bohr^3): 60.93
HOMO energy (Hartree): -0.2484
LUMO energy (Hartree): -0.0362
HOMO-LUMO gap (Hartree): 0.2122
Electronic spatial extent r2 (Bohr^2): 657.9913
Zero-point vibrational energy (Hartree): 0.104172
Internal energy at 0 K (Hartree): -303.56035
Internal energy at 298.15 K (Hartree): -303.554385
Enthalpy at 298.15 K (Hartree): -303.553441
Free energy at 298.15 K (Hartree): -303.590692
Heat capacity at 298.15 K (cal/mol K): 21.248
Atomization energy at 0 K (kcal/mol): -1353.61848917
Atomization energy at 298.15 K (kcal/mol): -1361.429721202
Atomization enthalpy at 298.15 K (kcal/mol): -1368.541908208
Atomization free energy at 298.15 K (kcal/mol): -1268.039439259