Molecule SMILES: C1C2CC3=C(N=NO3)N12
Rotational constants A, B, C (GHz): 3.94706, 1.66027, 1.27531
Dipole moment mu (Debye): 4.6449
Isotropic polarizability alpha (Bohr^3): 67.68
HOMO energy (Hartree): -0.2353
LUMO energy (Hartree): -0.0447
HOMO-LUMO gap (Hartree): 0.1906
Electronic spatial extent r2 (Bohr^2): 920.8601
Zero-point vibrational energy (Hartree): 0.102226
Internal energy at 0 K (Hartree): -432.804222
Internal energy at 298.15 K (Hartree): -432.797696
Enthalpy at 298.15 K (Hartree): -432.796752
Free energy at 298.15 K (Hartree): -432.835071
Heat capacity at 298.15 K (cal/mol K): 25.2
Atomization energy at 0 K (kcal/mol): -1413.674238015
Atomization energy at 298.15 K (kcal/mol): -1422.021990242
Atomization enthalpy at 298.15 K (kcal/mol): -1429.7259182351
Atomization free energy at 298.15 K (kcal/mol): -1316.2804486521