Molecule SMILES: O=C1CCC(NC1)C#N
Rotational constants A, B, C (GHz): 4.13612, 1.00973, 0.86728
Dipole moment mu (Debye): 2.462
Isotropic polarizability alpha (Bohr^3): 73.13
HOMO energy (Hartree): -0.2357
LUMO energy (Hartree): -0.0347
HOMO-LUMO gap (Hartree): 0.201
Electronic spatial extent r2 (Bohr^2): 1280.0167
Zero-point vibrational energy (Hartree): 0.137684
Internal energy at 0 K (Hartree): -418.038034
Internal energy at 298.15 K (Hartree): -418.029887
Enthalpy at 298.15 K (Hartree): -418.028943
Free energy at 298.15 K (Hartree): -418.071143
Heat capacity at 298.15 K (cal/mol K): 30.375
Atomization energy at 0 K (kcal/mol): -1708.654923753
Atomization energy at 298.15 K (kcal/mol): -1718.651769632
Atomization enthalpy at 298.15 K (kcal/mol): -1728.13468564
Atomization free energy at 298.15 K (kcal/mol): -1592.9309689911