Molecule SMILES: OC1CC2=C(C1)N=NO2
Rotational constants A, B, C (GHz): 4.5572, 1.21651, 0.99278
Dipole moment mu (Debye): 4.5287
Isotropic polarizability alpha (Bohr^3): 67.9
HOMO energy (Hartree): -0.2499
LUMO energy (Hartree): -0.0386
HOMO-LUMO gap (Hartree): 0.2113
Electronic spatial extent r2 (Bohr^2): 1112.2844
Zero-point vibrational energy (Hartree): 0.113043
Internal energy at 0 K (Hartree): -453.92173
Internal energy at 298.15 K (Hartree): -453.914235
Enthalpy at 298.15 K (Hartree): -453.913291
Free energy at 298.15 K (Hartree): -453.953923
Heat capacity at 298.15 K (cal/mol K): 28.059
Atomization energy at 0 K (kcal/mol): -1499.3398841681
Atomization energy at 298.15 K (kcal/mol): -1507.9681329181
Atomization enthalpy at 298.15 K (kcal/mol): -1516.2650569161
Atomization free energy at 298.15 K (kcal/mol): -1396.156069262