Molecule SMILES: C1CNC2=C(C1)N=NO2
Rotational constants A, B, C (GHz): 2.77209, 1.47429, 0.99479
Dipole moment mu (Debye): 5.0977
Isotropic polarizability alpha (Bohr^3): 77.47
HOMO energy (Hartree): -0.22
LUMO energy (Hartree): -0.0503
HOMO-LUMO gap (Hartree): 0.1697
Electronic spatial extent r2 (Bohr^2): 1133.2626
Zero-point vibrational energy (Hartree): 0.126164
Internal energy at 0 K (Hartree): -434.090543
Internal energy at 298.15 K (Hartree): -434.082513
Enthalpy at 298.15 K (Hartree): -434.081569
Free energy at 298.15 K (Hartree): -434.123503
Heat capacity at 298.15 K (cal/mol K): 29.513
Atomization energy at 0 K (kcal/mol): -1593.0006224901
Atomization energy at 298.15 K (kcal/mol): -1602.181706669
Atomization enthalpy at 298.15 K (kcal/mol): -1611.071626672
Atomization free energy at 298.15 K (kcal/mol): -1483.5605428541