Molecule SMILES: O=C1CCC(CC#N)N1
Rotational constants A, B, C (GHz): 3.03646, 1.09879, 0.87892
Dipole moment mu (Debye): 5.0572
Isotropic polarizability alpha (Bohr^3): 73
HOMO energy (Hartree): -0.2519
LUMO energy (Hartree): 0.0167
HOMO-LUMO gap (Hartree): 0.2686
Electronic spatial extent r2 (Bohr^2): 1286.143
Zero-point vibrational energy (Hartree): 0.137663
Internal energy at 0 K (Hartree): -418.075692
Internal energy at 298.15 K (Hartree): -418.067322
Enthalpy at 298.15 K (Hartree): -418.066378
Free energy at 298.15 K (Hartree): -418.10957
Heat capacity at 298.15 K (cal/mol K): 30.55
Atomization energy at 0 K (kcal/mol): -1732.2856576751
Atomization energy at 298.15 K (kcal/mol): -1742.142569047
Atomization enthalpy at 298.15 K (kcal/mol): -1751.625485055
Atomization free energy at 298.15 K (kcal/mol): -1617.044257334