Molecule SMILES: NC1C2C3C1N=CN23
Rotational constants A, B, C (GHz): 4.47137, 2.22691, 1.86971
Dipole moment mu (Debye): 1.8
Isotropic polarizability alpha (Bohr^3): 63.41
HOMO energy (Hartree): -0.2272
LUMO energy (Hartree): -0.0097
HOMO-LUMO gap (Hartree): 0.2175
Electronic spatial extent r2 (Bohr^2): 724.4876
Zero-point vibrational energy (Hartree): 0.121893
Internal energy at 0 K (Hartree): -358.783904
Internal energy at 298.15 K (Hartree): -358.777983
Enthalpy at 298.15 K (Hartree): -358.777039
Free energy at 298.15 K (Hartree): -358.813554
Heat capacity at 298.15 K (cal/mol K): 24.076
Atomization energy at 0 K (kcal/mol): -1441.10579395
Atomization energy at 298.15 K (kcal/mol): -1450.721741866
Atomization enthalpy at 298.15 K (kcal/mol): -1459.019293373
Atomization free energy at 298.15 K (kcal/mol): -1338.971801601