Molecule SMILES: O=C(C#N)C1C2CCC12
Rotational constants A, B, C (GHz): 4.10993, 1.09266, 0.99488
Dipole moment mu (Debye): 4.5227
Isotropic polarizability alpha (Bohr^3): 76.13
HOMO energy (Hartree): -0.2751
LUMO energy (Hartree): -0.0833
HOMO-LUMO gap (Hartree): 0.1918
Electronic spatial extent r2 (Bohr^2): 1188.7199
Zero-point vibrational energy (Hartree): 0.124464
Internal energy at 0 K (Hartree): -400.736793
Internal energy at 298.15 K (Hartree): -400.728847
Enthalpy at 298.15 K (Hartree): -400.727903
Free energy at 298.15 K (Hartree): -400.770159
Heat capacity at 298.15 K (cal/mol K): 29.271
Atomization energy at 0 K (kcal/mol): -1668.570276342
Atomization energy at 298.15 K (kcal/mol): -1677.805326295
Atomization enthalpy at 298.15 K (kcal/mol): -1686.695246298
Atomization free energy at 298.15 K (kcal/mol): -1560.001179198