Molecule SMILES: OC1CNC1CC#N
Rotational constants A, B, C (GHz): 4.46773, 1.26752, 1.07659
Dipole moment mu (Debye): 3.556
Isotropic polarizability alpha (Bohr^3): 65.31
HOMO energy (Hartree): -0.2497
LUMO energy (Hartree): 0.0345
HOMO-LUMO gap (Hartree): 0.2842
Electronic spatial extent r2 (Bohr^2): 1067.6189
Zero-point vibrational energy (Hartree): 0.131246
Internal energy at 0 K (Hartree): -379.90668
Internal energy at 298.15 K (Hartree): -379.898744
Enthalpy at 298.15 K (Hartree): -379.8978
Free energy at 298.15 K (Hartree): -379.939652
Heat capacity at 298.15 K (cal/mol K): 28.621
Atomization energy at 0 K (kcal/mol): -1530.077157515
Atomization energy at 298.15 K (kcal/mol): -1539.3172275401
Atomization enthalpy at 298.15 K (kcal/mol): -1548.207775052
Atomization free energy at 298.15 K (kcal/mol): -1423.3943524251