Molecule SMILES: CCc1cnc(nc1)N
Rotational constants A, B, C (GHz): 4.61862, 0.99147, 0.87985
Dipole moment mu (Debye): 0.7631
Isotropic polarizability alpha (Bohr^3): 83.7
HOMO energy (Hartree): -0.2184
LUMO energy (Hartree): -0.0257
HOMO-LUMO gap (Hartree): 0.1927
Electronic spatial extent r2 (Bohr^2): 1350.7145
Zero-point vibrational energy (Hartree): 0.149981
Internal energy at 0 K (Hartree): -398.205919
Internal energy at 298.15 K (Hartree): -398.197448
Enthalpy at 298.15 K (Hartree): -398.196504
Free energy at 298.15 K (Hartree): -398.239511
Heat capacity at 298.15 K (cal/mol K): 31.791
Atomization energy at 0 K (kcal/mol): -1801.733333723
Atomization energy at 298.15 K (kcal/mol): -1812.4154194301
Atomization enthalpy at 298.15 K (kcal/mol): -1822.491331443
Atomization free energy at 298.15 K (kcal/mol): -1679.574901675