Molecule SMILES: O=C(C#N)C1CC2CC12
Rotational constants A, B, C (GHz): 3.30585, 1.19657, 1.07427
Dipole moment mu (Debye): 4.0065
Isotropic polarizability alpha (Bohr^3): 73.88
HOMO energy (Hartree): -0.2715
LUMO energy (Hartree): -0.0828
HOMO-LUMO gap (Hartree): 0.1888
Electronic spatial extent r2 (Bohr^2): 1139.9568
Zero-point vibrational energy (Hartree): 0.124079
Internal energy at 0 K (Hartree): -400.736513
Internal energy at 298.15 K (Hartree): -400.728442
Enthalpy at 298.15 K (Hartree): -400.727498
Free energy at 298.15 K (Hartree): -400.770191
Heat capacity at 298.15 K (cal/mol K): 29.445
Atomization energy at 0 K (kcal/mol): -1668.394573822
Atomization energy at 298.15 K (kcal/mol): -1677.55118515
Atomization enthalpy at 298.15 K (kcal/mol): -1686.441105153
Atomization free energy at 298.15 K (kcal/mol): -1560.021259486