Molecule SMILES: O=C1C2CCC2C1C#N
Rotational constants A, B, C (GHz): 2.31098, 1.68, 1.19872
Dipole moment mu (Debye): 5.02
Isotropic polarizability alpha (Bohr^3): 73.34
HOMO energy (Hartree): -0.2631
LUMO energy (Hartree): -0.0463
HOMO-LUMO gap (Hartree): 0.2168
Electronic spatial extent r2 (Bohr^2): 1043.1582
Zero-point vibrational energy (Hartree): 0.124712
Internal energy at 0 K (Hartree): -400.752686
Internal energy at 298.15 K (Hartree): -400.744923
Enthalpy at 298.15 K (Hartree): -400.743979
Free energy at 298.15 K (Hartree): -400.785799
Heat capacity at 298.15 K (cal/mol K): 28.728
Atomization energy at 0 K (kcal/mol): -1678.543276879
Atomization energy at 298.15 K (kcal/mol): -1687.893160979
Atomization enthalpy at 298.15 K (kcal/mol): -1696.783080982
Atomization free energy at 298.15 K (kcal/mol): -1569.8154199581