Molecule SMILES: C1CC2(C1=NO)CC2
Rotational constants A, B, C (GHz): 3.56415, 1.61784, 1.23925
Dipole moment mu (Debye): 0.9086
Isotropic polarizability alpha (Bohr^3): 73.57
HOMO energy (Hartree): -0.2286
LUMO energy (Hartree): 0.0067
HOMO-LUMO gap (Hartree): 0.2353
Electronic spatial extent r2 (Bohr^2): 993.0919
Zero-point vibrational energy (Hartree): 0.141329
Internal energy at 0 K (Hartree): -363.797806
Internal energy at 298.15 K (Hartree): -363.789934
Enthalpy at 298.15 K (Hartree): -363.78899
Free energy at 298.15 K (Hartree): -363.830227
Heat capacity at 298.15 K (cal/mol K): 29.605
Atomization energy at 0 K (kcal/mol): -1610.361913993
Atomization energy at 298.15 K (kcal/mol): -1620.531324847
Atomization enthalpy at 298.15 K (kcal/mol): -1630.014868364
Atomization free energy at 298.15 K (kcal/mol): -1496.955977477