Molecule SMILES: CC1C(O)C11CN=CO1
Rotational constants A, B, C (GHz): 2.91024, 1.26645, 1.21832
Dipole moment mu (Debye): 3.0767
Isotropic polarizability alpha (Bohr^3): 72.25
HOMO energy (Hartree): -0.2327
LUMO energy (Hartree): 0.0258
HOMO-LUMO gap (Hartree): 0.2586
Electronic spatial extent r2 (Bohr^2): 1116.0969
Zero-point vibrational energy (Hartree): 0.147383
Internal energy at 0 K (Hartree): -439.077355
Internal energy at 298.15 K (Hartree): -439.068795
Enthalpy at 298.15 K (Hartree): -439.067851
Free energy at 298.15 K (Hartree): -439.110554
Heat capacity at 298.15 K (cal/mol K): 31.941
Atomization energy at 0 K (kcal/mol): -1745.2575237231
Atomization energy at 298.15 K (kcal/mol): -1755.883761129
Atomization enthalpy at 298.15 K (kcal/mol): -1765.959673142
Atomization free energy at 298.15 K (kcal/mol): -1622.956647132