Molecule SMILES: CC12NC1CC2=NO
Rotational constants A, B, C (GHz): 3.75958, 1.65556, 1.28865
Dipole moment mu (Debye): 2.1755
Isotropic polarizability alpha (Bohr^3): 69.6
HOMO energy (Hartree): -0.2271
LUMO energy (Hartree): 0.0124
HOMO-LUMO gap (Hartree): 0.2395
Electronic spatial extent r2 (Bohr^2): 951.6997
Zero-point vibrational energy (Hartree): 0.129602
Internal energy at 0 K (Hartree): -379.834021
Internal energy at 298.15 K (Hartree): -379.826253
Enthalpy at 298.15 K (Hartree): -379.825309
Free energy at 298.15 K (Hartree): -379.865857
Heat capacity at 298.15 K (cal/mol K): 29.298
Atomization energy at 0 K (kcal/mol): -1484.482981084
Atomization energy at 298.15 K (kcal/mol): -1493.8284726211
Atomization enthalpy at 298.15 K (kcal/mol): -1502.719020133
Atomization free energy at 298.15 K (kcal/mol): -1377.08732577