Molecule SMILES: CC1C2N1C=CC2=NO
Rotational constants A, B, C (GHz): 3.76859, 1.12069, 0.92324
Dipole moment mu (Debye): 1.2503
Isotropic polarizability alpha (Bohr^3): 82.22
HOMO energy (Hartree): -0.2088
LUMO energy (Hartree): -0.0323
HOMO-LUMO gap (Hartree): 0.1765
Electronic spatial extent r2 (Bohr^2): 1258.8999
Zero-point vibrational energy (Hartree): 0.136015
Internal energy at 0 K (Hartree): -417.955343
Internal energy at 298.15 K (Hartree): -417.947248
Enthalpy at 298.15 K (Hartree): -417.946304
Free energy at 298.15 K (Hartree): -417.98778
Heat capacity at 298.15 K (cal/mol K): 31.091
Atomization energy at 0 K (kcal/mol): -1656.7655770341
Atomization energy at 298.15 K (kcal/mol): -1666.7950533811
Atomization enthalpy at 298.15 K (kcal/mol): -1676.277969389
Atomization free energy at 298.15 K (kcal/mol): -1540.619936224