Molecule SMILES: CC12CN1C=CC2=NO
Rotational constants A, B, C (GHz): 2.83774, 1.50167, 1.11286
Dipole moment mu (Debye): 0.8381
Isotropic polarizability alpha (Bohr^3): 80.14
HOMO energy (Hartree): -0.2119
LUMO energy (Hartree): -0.0335
HOMO-LUMO gap (Hartree): 0.1784
Electronic spatial extent r2 (Bohr^2): 1093.5959
Zero-point vibrational energy (Hartree): 0.135775
Internal energy at 0 K (Hartree): -417.955522
Internal energy at 298.15 K (Hartree): -417.947381
Enthalpy at 298.15 K (Hartree): -417.946437
Free energy at 298.15 K (Hartree): -417.987891
Heat capacity at 298.15 K (cal/mol K): 31.409
Atomization energy at 0 K (kcal/mol): -1656.877901145
Atomization energy at 298.15 K (kcal/mol): -1666.8785120781
Atomization enthalpy at 298.15 K (kcal/mol): -1676.361428086
Atomization free energy at 298.15 K (kcal/mol): -1540.689589723