Molecule SMILES: NC1C2CCC1(O2)C#N
Rotational constants A, B, C (GHz): 2.66428, 1.51171, 1.30179
Dipole moment mu (Debye): 4.2447
Isotropic polarizability alpha (Bohr^3): 72.77
HOMO energy (Hartree): -0.2537
LUMO energy (Hartree): 0.0003
HOMO-LUMO gap (Hartree): 0.2539
Electronic spatial extent r2 (Bohr^2): 1025.9406
Zero-point vibrational energy (Hartree): 0.137921
Internal energy at 0 K (Hartree): -417.994153
Internal energy at 298.15 K (Hartree): -417.986459
Enthalpy at 298.15 K (Hartree): -417.985515
Free energy at 298.15 K (Hartree): -418.026074
Heat capacity at 298.15 K (cal/mol K): 30.265
Atomization energy at 0 K (kcal/mol): -1681.119201324
Atomization energy at 298.15 K (kcal/mol): -1691.4003087801
Atomization enthalpy at 298.15 K (kcal/mol): -1700.883224788
Atomization free energy at 298.15 K (kcal/mol): -1564.64976587