Molecule SMILES: CC1=CC(=NO)C2CN12
Rotational constants A, B, C (GHz): 3.14131, 1.28191, 0.96837
Dipole moment mu (Debye): 1.345
Isotropic polarizability alpha (Bohr^3): 82.7
HOMO energy (Hartree): -0.2075
LUMO energy (Hartree): -0.0285
HOMO-LUMO gap (Hartree): 0.179
Electronic spatial extent r2 (Bohr^2): 1203.3241
Zero-point vibrational energy (Hartree): 0.135927
Internal energy at 0 K (Hartree): -417.959035
Internal energy at 298.15 K (Hartree): -417.950881
Enthalpy at 298.15 K (Hartree): -417.949937
Free energy at 298.15 K (Hartree): -417.991571
Heat capacity at 298.15 K (cal/mol K): 31.204
Atomization energy at 0 K (kcal/mol): -1659.082340262
Atomization energy at 298.15 K (kcal/mol): -1669.074793578
Atomization enthalpy at 298.15 K (kcal/mol): -1678.557709586
Atomization free energy at 298.15 K (kcal/mol): -1542.9988228431