Molecule SMILES: O=CN1CCC1C#N
Rotational constants A, B, C (GHz): 3.47803, 1.54783, 1.15129
Dipole moment mu (Debye): 4.1251
Isotropic polarizability alpha (Bohr^3): 64.42
HOMO energy (Hartree): -0.2649
LUMO energy (Hartree): -0.0052
HOMO-LUMO gap (Hartree): 0.2597
Electronic spatial extent r2 (Bohr^2): 985.9865
Zero-point vibrational energy (Hartree): 0.107637
Internal energy at 0 K (Hartree): -378.737569
Internal energy at 298.15 K (Hartree): -378.729925
Enthalpy at 298.15 K (Hartree): -378.72898
Free energy at 298.15 K (Hartree): -378.770702
Heat capacity at 298.15 K (cal/mol K): 26.02
Atomization energy at 0 K (kcal/mol): -1424.30110293
Atomization energy at 298.15 K (kcal/mol): -1431.947300095
Atomization enthalpy at 298.15 K (kcal/mol): -1439.651228088
Atomization free energy at 298.15 K (kcal/mol): -1331.0902885611