Molecule SMILES: CCC1CC2=CN=NN12
Rotational constants A, B, C (GHz): 3.32833, 1.34939, 1.0232
Dipole moment mu (Debye): 5.1809
Isotropic polarizability alpha (Bohr^3): 78.37
HOMO energy (Hartree): -0.2491
LUMO energy (Hartree): 0.0118
HOMO-LUMO gap (Hartree): 0.2608
Electronic spatial extent r2 (Bohr^2): 1170.4598
Zero-point vibrational energy (Hartree): 0.149383
Internal energy at 0 K (Hartree): -398.100737
Internal energy at 298.15 K (Hartree): -398.09282
Enthalpy at 298.15 K (Hartree): -398.091875
Free energy at 298.15 K (Hartree): -398.133675
Heat capacity at 298.15 K (cal/mol K): 29.388
Atomization energy at 0 K (kcal/mol): -1735.730682085
Atomization energy at 298.15 K (kcal/mol): -1746.7604077781
Atomization enthalpy at 298.15 K (kcal/mol): -1756.835692282
Atomization free energy at 298.15 K (kcal/mol): -1613.1618591511