Molecule SMILES: O=CN1CCC(C1)C#N
Rotational constants A, B, C (GHz): 5.20304, 0.87154, 0.77116
Dipole moment mu (Debye): 0.6682
Isotropic polarizability alpha (Bohr^3): 74.99
HOMO energy (Hartree): -0.2574
LUMO energy (Hartree): 0.0106
HOMO-LUMO gap (Hartree): 0.268
Electronic spatial extent r2 (Bohr^2): 1397.3249
Zero-point vibrational energy (Hartree): 0.137794
Internal energy at 0 K (Hartree): -418.058886
Internal energy at 298.15 K (Hartree): -418.050458
Enthalpy at 298.15 K (Hartree): -418.049514
Free energy at 298.15 K (Hartree): -418.092952
Heat capacity at 298.15 K (cal/mol K): 29.937
Atomization energy at 0 K (kcal/mol): -1721.739741421
Atomization energy at 298.15 K (kcal/mol): -1731.5602572711
Atomization enthalpy at 298.15 K (kcal/mol): -1741.043173279
Atomization free energy at 298.15 K (kcal/mol): -1606.616312772