Molecule SMILES: O=C1CNC2(CC12)C#N
Rotational constants A, B, C (GHz): 3.6029, 1.21055, 1.10416
Dipole moment mu (Debye): 2.088
Isotropic polarizability alpha (Bohr^3): 70.84
HOMO energy (Hartree): -0.2392
LUMO energy (Hartree): -0.0423
HOMO-LUMO gap (Hartree): 0.197
Electronic spatial extent r2 (Bohr^2): 1090.3849
Zero-point vibrational energy (Hartree): 0.11374
Internal energy at 0 K (Hartree): -416.818338
Internal energy at 298.15 K (Hartree): -416.810782
Enthalpy at 298.15 K (Hartree): -416.809838
Free energy at 298.15 K (Hartree): -416.850602
Heat capacity at 298.15 K (cal/mol K): 28.596
Atomization energy at 0 K (kcal/mol): -1571.136326403
Atomization energy at 298.15 K (kcal/mol): -1579.726924613
Atomization enthalpy at 298.15 K (kcal/mol): -1588.023848611
Atomization free energy at 298.15 K (kcal/mol): -1468.253088308