Molecule SMILES: C1C2CC3=C(NC=N3)C12
Rotational constants A, B, C (GHz): 3.87915, 1.58157, 1.23399
Dipole moment mu (Debye): 3.4246
Isotropic polarizability alpha (Bohr^3): 77.98
HOMO energy (Hartree): -0.199
LUMO energy (Hartree): 0.0343
HOMO-LUMO gap (Hartree): 0.2333
Electronic spatial extent r2 (Bohr^2): 993.3778
Zero-point vibrational energy (Hartree): 0.140637
Internal energy at 0 K (Hartree): -380.898781
Internal energy at 298.15 K (Hartree): -380.892312
Enthalpy at 298.15 K (Hartree): -380.891368
Free energy at 298.15 K (Hartree): -380.929402
Heat capacity at 298.15 K (cal/mol K): 26.766
Atomization energy at 0 K (kcal/mol): -1757.948265739
Atomization energy at 298.15 K (kcal/mol): -1768.9986992291
Atomization enthalpy at 298.15 K (kcal/mol): -1778.481615237
Atomization free energy at 298.15 K (kcal/mol): -1640.919092257