Molecule SMILES: NC1COC2=C1N=NO2
Rotational constants A, B, C (GHz): 2.11442, 1.76398, 1.05472
Dipole moment mu (Debye): 4.1235
Isotropic polarizability alpha (Bohr^3): 70.38
HOMO energy (Hartree): -0.2418
LUMO energy (Hartree): -0.0733
HOMO-LUMO gap (Hartree): 0.1684
Electronic spatial extent r2 (Bohr^2): 1075.2486
Zero-point vibrational energy (Hartree): 0.101785
Internal energy at 0 K (Hartree): -470.009313
Internal energy at 298.15 K (Hartree): -470.001218
Enthalpy at 298.15 K (Hartree): -470.000274
Free energy at 298.15 K (Hartree): -470.042792
Heat capacity at 298.15 K (cal/mol K): 28.707
Atomization energy at 0 K (kcal/mol): -1405.6948335711
Atomization energy at 298.15 K (kcal/mol): -1413.057396668
Atomization enthalpy at 298.15 K (kcal/mol): -1420.761324661
Atomization free energy at 298.15 K (kcal/mol): -1309.6953692061