Molecule SMILES: NC1=NC2CC2C1=NO
Rotational constants A, B, C (GHz): 2.98606, 1.53247, 1.09478
Dipole moment mu (Debye): 1.7647
Isotropic polarizability alpha (Bohr^3): 76.16
HOMO energy (Hartree): -0.2174
LUMO energy (Hartree): -0.0366
HOMO-LUMO gap (Hartree): 0.1808
Electronic spatial extent r2 (Bohr^2): 1070.549
Zero-point vibrational energy (Hartree): 0.125602
Internal energy at 0 K (Hartree): -434.029525
Internal energy at 298.15 K (Hartree): -434.021751
Enthalpy at 298.15 K (Hartree): -434.020807
Free energy at 298.15 K (Hartree): -434.061411
Heat capacity at 298.15 K (cal/mol K): 30.858
Atomization energy at 0 K (kcal/mol): -1554.711278328
Atomization energy at 298.15 K (kcal/mol): -1564.053004811
Atomization enthalpy at 298.15 K (kcal/mol): -1572.942924814
Atomization free energy at 298.15 K (kcal/mol): -1444.597254026