Molecule SMILES: O=C1CCC2=C1N=NO2
Rotational constants A, B, C (GHz): 2.1115, 1.88087, 1.00708
Dipole moment mu (Debye): 1.9243
Isotropic polarizability alpha (Bohr^3): 73.54
HOMO energy (Hartree): -0.2538
LUMO energy (Hartree): -0.0846
HOMO-LUMO gap (Hartree): 0.1692
Electronic spatial extent r2 (Bohr^2): 1073.4975
Zero-point vibrational energy (Hartree): 0.08875
Internal energy at 0 K (Hartree): -452.784684
Internal energy at 298.15 K (Hartree): -452.776871
Enthalpy at 298.15 K (Hartree): -452.775927
Free energy at 298.15 K (Hartree): -452.818162
Heat capacity at 298.15 K (cal/mol K): 27.353
Atomization energy at 0 K (kcal/mol): -1413.6849056681
Atomization energy at 298.15 K (kcal/mol): -1420.336501068
Atomization enthalpy at 298.15 K (kcal/mol): -1427.447433056
Atomization free energy at 298.15 K (kcal/mol): -1324.678401599