Molecule SMILES: C1NC1C1C=CC2CN12
Rotational constants A, B, C (GHz): 3.82606, 1.22708, 1.03132
Dipole moment mu (Debye): 2.6539
Isotropic polarizability alpha (Bohr^3): 80.7
HOMO energy (Hartree): -0.2187
LUMO energy (Hartree): 0.0101
HOMO-LUMO gap (Hartree): 0.2288
Electronic spatial extent r2 (Bohr^2): 1180.0852
Zero-point vibrational energy (Hartree): 0.161479
Internal energy at 0 K (Hartree): -382.011908
Internal energy at 298.15 K (Hartree): -382.004384
Enthalpy at 298.15 K (Hartree): -382.00344
Free energy at 298.15 K (Hartree): -382.044199
Heat capacity at 298.15 K (cal/mol K): 29.748
Atomization energy at 0 K (kcal/mol): -1828.593856468
Atomization energy at 298.15 K (kcal/mol): -1840.7593734511
Atomization enthalpy at 298.15 K (kcal/mol): -1851.428281469
Atomization free energy at 298.15 K (kcal/mol): -1699.241661244