Molecule SMILES: CN1C2C=CC1C1NC21
Rotational constants A, B, C (GHz): 2.508, 2.12103, 1.68375
Dipole moment mu (Debye): 1.9196
Isotropic polarizability alpha (Bohr^3): 78.2
HOMO energy (Hartree): -0.1895
LUMO energy (Hartree): 0.0146
HOMO-LUMO gap (Hartree): 0.2041
Electronic spatial extent r2 (Bohr^2): 901.3882
Zero-point vibrational energy (Hartree): 0.161658
Internal energy at 0 K (Hartree): -382.008673
Internal energy at 298.15 K (Hartree): -382.001622
Enthalpy at 298.15 K (Hartree): -382.000678
Free energy at 298.15 K (Hartree): -382.0397
Heat capacity at 298.15 K (cal/mol K): 29.512
Atomization energy at 0 K (kcal/mol): -1826.563864853
Atomization energy at 298.15 K (kcal/mol): -1839.0261935931
Atomization enthalpy at 298.15 K (kcal/mol): -1849.695101611
Atomization free energy at 298.15 K (kcal/mol): -1696.418498253