Molecule SMILES: C1C(=O)CN1CCC#N
Rotational constants A, B, C (GHz): 7.25244, 0.63404, 0.60837
Dipole moment mu (Debye): 1.698
Isotropic polarizability alpha (Bohr^3): 74.92
HOMO energy (Hartree): -0.2514
LUMO energy (Hartree): -0.0375
HOMO-LUMO gap (Hartree): 0.2139
Electronic spatial extent r2 (Bohr^2): 1723.6715
Zero-point vibrational energy (Hartree): 0.134652
Internal energy at 0 K (Hartree): -418.008353
Internal energy at 298.15 K (Hartree): -417.999475
Enthalpy at 298.15 K (Hartree): -417.998531
Free energy at 298.15 K (Hartree): -418.043057
Heat capacity at 298.15 K (cal/mol K): 31.418
Atomization energy at 0 K (kcal/mol): -1690.029829124
Atomization energy at 298.15 K (kcal/mol): -1699.5679659241
Atomization enthalpy at 298.15 K (kcal/mol): -1709.050881932
Atomization free energy at 298.15 K (kcal/mol): -1575.306751217