Molecule SMILES: CCc1cn(nc1N)C
Rotational constants A, B, C (GHz): 2.92631, 1.17785, 0.90256
Dipole moment mu (Debye): 1.7281
Isotropic polarizability alpha (Bohr^3): 84.46
HOMO energy (Hartree): -0.1922
LUMO energy (Hartree): 0.0371
HOMO-LUMO gap (Hartree): 0.2293
Electronic spatial extent r2 (Bohr^2): 1352.0621
Zero-point vibrational energy (Hartree): 0.171875
Internal energy at 0 K (Hartree): -399.359334
Internal energy at 298.15 K (Hartree): -399.349537
Enthalpy at 298.15 K (Hartree): -399.348593
Free energy at 298.15 K (Hartree): -399.394871
Heat capacity at 298.15 K (cal/mol K): 35.253
Atomization energy at 0 K (kcal/mol): -1897.660007044
Atomization energy at 298.15 K (kcal/mol): -1909.2871213051
Atomization enthalpy at 298.15 K (kcal/mol): -1920.549025328
Atomization free energy at 298.15 K (kcal/mol): -1763.3511182291