Molecule SMILES: N#CC1C2NC1C=C2
Rotational constants A, B, C (GHz): 5.61391, 1.60098, 1.58569
Dipole moment mu (Debye): 5.273
Isotropic polarizability alpha (Bohr^3): 66.26
HOMO energy (Hartree): -0.2403
LUMO energy (Hartree): -0.0288
HOMO-LUMO gap (Hartree): 0.2115
Electronic spatial extent r2 (Bohr^2): 815.8969
Zero-point vibrational energy (Hartree): 0.109856
Internal energy at 0 K (Hartree): -341.541908
Internal energy at 298.15 K (Hartree): -341.535884
Enthalpy at 298.15 K (Hartree): -341.53494
Free energy at 298.15 K (Hartree): -341.571957
Heat capacity at 298.15 K (cal/mol K): 23.734
Atomization energy at 0 K (kcal/mol): -1438.197917244
Atomization energy at 298.15 K (kcal/mol): -1446.861306498
Atomization enthalpy at 298.15 K (kcal/mol): -1454.565862
Atomization free energy at 298.15 K (kcal/mol): -1343.307888791