Molecule SMILES: OC1CC2(CNC12)C#N
Rotational constants A, B, C (GHz): 3.21834, 1.30938, 1.09454
Dipole moment mu (Debye): 3.0625
Isotropic polarizability alpha (Bohr^3): 73.01
HOMO energy (Hartree): -0.2572
LUMO energy (Hartree): 0.0116
HOMO-LUMO gap (Hartree): 0.2688
Electronic spatial extent r2 (Bohr^2): 1102.6921
Zero-point vibrational energy (Hartree): 0.137752
Internal energy at 0 K (Hartree): -417.980832
Internal energy at 298.15 K (Hartree): -417.973082
Enthalpy at 298.15 K (Hartree): -417.972138
Free energy at 298.15 K (Hartree): -418.013206
Heat capacity at 298.15 K (cal/mol K): 29.996
Atomization energy at 0 K (kcal/mol): -1672.7601539351
Atomization energy at 298.15 K (kcal/mol): -1683.006120887
Atomization enthalpy at 298.15 K (kcal/mol): -1692.489036895
Atomization free energy at 298.15 K (kcal/mol): -1556.574980058