Molecule SMILES: O=C1NCC1CCC#N
Rotational constants A, B, C (GHz): 3.80629, 0.82976, 0.72438
Dipole moment mu (Debye): 5.9587
Isotropic polarizability alpha (Bohr^3): 73.85
HOMO energy (Hartree): -0.263
LUMO energy (Hartree): 0.0159
HOMO-LUMO gap (Hartree): 0.279
Electronic spatial extent r2 (Bohr^2): 1500.8726
Zero-point vibrational energy (Hartree): 0.136554
Internal energy at 0 K (Hartree): -418.048191
Internal energy at 298.15 K (Hartree): -418.039301
Enthalpy at 298.15 K (Hartree): -418.038357
Free energy at 298.15 K (Hartree): -418.082839
Heat capacity at 298.15 K (cal/mol K): 31.375
Atomization energy at 0 K (kcal/mol): -1715.028532666
Atomization energy at 298.15 K (kcal/mol): -1724.559139358
Atomization enthalpy at 298.15 K (kcal/mol): -1734.042055366
Atomization free energy at 298.15 K (kcal/mol): -1600.270314255