Molecule SMILES: C1CC12C=CCC2=NO
Rotational constants A, B, C (GHz): 2.39488, 1.61632, 1.05094
Dipole moment mu (Debye): 0.5799
Isotropic polarizability alpha (Bohr^3): 82.14
HOMO energy (Hartree): -0.2175
LUMO energy (Hartree): 0.009
HOMO-LUMO gap (Hartree): 0.2265
Electronic spatial extent r2 (Bohr^2): 1140.8692
Zero-point vibrational energy (Hartree): 0.147519
Internal energy at 0 K (Hartree): -401.912027
Internal energy at 298.15 K (Hartree): -401.903877
Enthalpy at 298.15 K (Hartree): -401.902933
Free energy at 298.15 K (Hartree): -401.944639
Heat capacity at 298.15 K (cal/mol K): 31.867
Atomization energy at 0 K (kcal/mol): -1778.188568534
Atomization energy at 298.15 K (kcal/mol): -1789.0727121391
Atomization enthalpy at 298.15 K (kcal/mol): -1799.148624152
Atomization free energy at 298.15 K (kcal/mol): -1655.775367832