Molecule SMILES: C1CC12CC(=NO)C=C2
Rotational constants A, B, C (GHz): 4.97252, 0.96165, 0.86531
Dipole moment mu (Debye): 1.498
Isotropic polarizability alpha (Bohr^3): 86.98
HOMO energy (Hartree): -0.2102
LUMO energy (Hartree): -0.0253
HOMO-LUMO gap (Hartree): 0.1849
Electronic spatial extent r2 (Bohr^2): 1337.2153
Zero-point vibrational energy (Hartree): 0.147767
Internal energy at 0 K (Hartree): -401.913818
Internal energy at 298.15 K (Hartree): -401.905614
Enthalpy at 298.15 K (Hartree): -401.90467
Free energy at 298.15 K (Hartree): -401.946957
Heat capacity at 298.15 K (cal/mol K): 31.808
Atomization energy at 0 K (kcal/mol): -1779.312437153
Atomization energy at 298.15 K (kcal/mol): -1790.162695272
Atomization enthalpy at 298.15 K (kcal/mol): -1800.238607285
Atomization free energy at 298.15 K (kcal/mol): -1657.229933694