Molecule SMILES: CC12NC1C(C=C2)=NO
Rotational constants A, B, C (GHz): 4.21389, 1.10551, 0.98546
Dipole moment mu (Debye): 2.0064
Isotropic polarizability alpha (Bohr^3): 80.82
HOMO energy (Hartree): -0.2264
LUMO energy (Hartree): -0.0377
HOMO-LUMO gap (Hartree): 0.1886
Electronic spatial extent r2 (Bohr^2): 1215.4444
Zero-point vibrational energy (Hartree): 0.136092
Internal energy at 0 K (Hartree): -417.9516
Internal energy at 298.15 K (Hartree): -417.943517
Enthalpy at 298.15 K (Hartree): -417.942573
Free energy at 298.15 K (Hartree): -417.983902
Heat capacity at 298.15 K (cal/mol K): 31.47
Atomization energy at 0 K (kcal/mol): -1654.416810847
Atomization energy at 298.15 K (kcal/mol): -1664.4538173021
Atomization enthalpy at 298.15 K (kcal/mol): -1673.93673331
Atomization free energy at 298.15 K (kcal/mol): -1538.1864563221