Molecule SMILES: CC1C=C(C)CC1=NO
Rotational constants A, B, C (GHz): 2.25106, 1.31996, 0.87983
Dipole moment mu (Debye): 0.8335
Isotropic polarizability alpha (Bohr^3): 85.44
HOMO energy (Hartree): -0.2304
LUMO energy (Hartree): 0.0131
HOMO-LUMO gap (Hartree): 0.2435
Electronic spatial extent r2 (Bohr^2): 1350.2868
Zero-point vibrational energy (Hartree): 0.16944
Internal energy at 0 K (Hartree): -403.137301
Internal energy at 298.15 K (Hartree): -403.127813
Enthalpy at 298.15 K (Hartree): -403.126869
Free energy at 298.15 K (Hartree): -403.1715
Heat capacity at 298.15 K (cal/mol K): 35.566
Atomization energy at 0 K (kcal/mol): -1919.2074110861
Atomization energy at 298.15 K (kcal/mol): -1931.0290531371
Atomization enthalpy at 298.15 K (kcal/mol): -1942.29095716
Atomization free energy at 298.15 K (kcal/mol): -1784.4191053951