Molecule SMILES: C1C2CC3=C(C=NN3)C12
Rotational constants A, B, C (GHz): 3.94557, 1.53653, 1.21077
Dipole moment mu (Debye): 2.6666
Isotropic polarizability alpha (Bohr^3): 77.39
HOMO energy (Hartree): -0.2148
LUMO energy (Hartree): 0.0256
HOMO-LUMO gap (Hartree): 0.2404
Electronic spatial extent r2 (Bohr^2): 1005.0683
Zero-point vibrational energy (Hartree): 0.140934
Internal energy at 0 K (Hartree): -380.881705
Internal energy at 298.15 K (Hartree): -380.875268
Enthalpy at 298.15 K (Hartree): -380.874324
Free energy at 298.15 K (Hartree): -380.912319
Heat capacity at 298.15 K (cal/mol K): 26.564
Atomization energy at 0 K (kcal/mol): -1747.2329220551
Atomization energy at 298.15 K (kcal/mol): -1758.3034358331
Atomization enthalpy at 298.15 K (kcal/mol): -1767.786351841
Atomization free energy at 298.15 K (kcal/mol): -1630.1993560101