Molecule SMILES: C1CN1C1C2C3CN3C12
Rotational constants A, B, C (GHz): 3.86843, 1.21078, 1.15018
Dipole moment mu (Debye): 2.4579
Isotropic polarizability alpha (Bohr^3): 80.33
HOMO energy (Hartree): -0.2166
LUMO energy (Hartree): 0.0666
HOMO-LUMO gap (Hartree): 0.2832
Electronic spatial extent r2 (Bohr^2): 1139.0206
Zero-point vibrational energy (Hartree): 0.160033
Internal energy at 0 K (Hartree): -381.93182
Internal energy at 298.15 K (Hartree): -381.924358
Enthalpy at 298.15 K (Hartree): -381.923413
Free energy at 298.15 K (Hartree): -381.964034
Heat capacity at 298.15 K (cal/mol K): 29.755
Atomization energy at 0 K (kcal/mol): -1778.3379156761
Atomization energy at 298.15 K (kcal/mol): -1790.542338217
Atomization enthalpy at 298.15 K (kcal/mol): -1801.210618726
Atomization free energy at 298.15 K (kcal/mol): -1648.9374022591