Molecule SMILES: C1C2CC3=C(ON=N3)N12
Rotational constants A, B, C (GHz): 3.2114, 1.48171, 1.10578
Dipole moment mu (Debye): 4.692
Isotropic polarizability alpha (Bohr^3): 74.69
HOMO energy (Hartree): -0.2381
LUMO energy (Hartree): -0.0692
HOMO-LUMO gap (Hartree): 0.1689
Electronic spatial extent r2 (Bohr^2): 1032.4089
Zero-point vibrational energy (Hartree): 0.101787
Internal energy at 0 K (Hartree): -432.846765
Internal energy at 298.15 K (Hartree): -432.839522
Enthalpy at 298.15 K (Hartree): -432.838578
Free energy at 298.15 K (Hartree): -432.878837
Heat capacity at 298.15 K (cal/mol K): 26.794
Atomization energy at 0 K (kcal/mol): -1440.3703534021
Atomization energy at 298.15 K (kcal/mol): -1448.268181676
Atomization enthalpy at 298.15 K (kcal/mol): -1455.972109669
Atomization free energy at 298.15 K (kcal/mol): -1343.744007546