Molecule SMILES: O=C(CC#N)CC1CN1
Rotational constants A, B, C (GHz): 3.64739, 0.84981, 0.72017
Dipole moment mu (Debye): 6.0532
Isotropic polarizability alpha (Bohr^3): 73.86
HOMO energy (Hartree): -0.2674
LUMO energy (Hartree): -0.0425
HOMO-LUMO gap (Hartree): 0.2248
Electronic spatial extent r2 (Bohr^2): 1512.4141
Zero-point vibrational energy (Hartree): 0.134903
Internal energy at 0 K (Hartree): -418.003162
Internal energy at 298.15 K (Hartree): -417.993946
Enthalpy at 298.15 K (Hartree): -417.993001
Free energy at 298.15 K (Hartree): -418.03868
Heat capacity at 298.15 K (cal/mol K): 32.155
Atomization energy at 0 K (kcal/mol): -1686.772429905
Atomization energy at 298.15 K (kcal/mol): -1696.0984686631
Atomization enthalpy at 298.15 K (kcal/mol): -1705.580757162
Atomization free energy at 298.15 K (kcal/mol): -1572.560144324