Molecule SMILES: O=CC1(CC#N)CCN1
Rotational constants A, B, C (GHz): 2.55746, 1.29914, 1.08465
Dipole moment mu (Debye): 5.2333
Isotropic polarizability alpha (Bohr^3): 72.74
HOMO energy (Hartree): -0.2474
LUMO energy (Hartree): -0.0454
HOMO-LUMO gap (Hartree): 0.202
Electronic spatial extent r2 (Bohr^2): 1156.193
Zero-point vibrational energy (Hartree): 0.135323
Internal energy at 0 K (Hartree): -418.006104
Internal energy at 298.15 K (Hartree): -417.997226
Enthalpy at 298.15 K (Hartree): -417.996281
Free energy at 298.15 K (Hartree): -418.040425
Heat capacity at 298.15 K (cal/mol K): 31.609
Atomization energy at 0 K (kcal/mol): -1688.618561383
Atomization energy at 298.15 K (kcal/mol): -1698.1566981831
Atomization enthalpy at 298.15 K (kcal/mol): -1707.638986682
Atomization free energy at 298.15 K (kcal/mol): -1573.6551475291