Molecule SMILES: NC1CC1(NC=O)C#N
Rotational constants A, B, C (GHz): 2.08243, 1.49274, 1.05238
Dipole moment mu (Debye): 7.3829
Isotropic polarizability alpha (Bohr^3): 71.57
HOMO energy (Hartree): -0.2564
LUMO energy (Hartree): 0.0135
HOMO-LUMO gap (Hartree): 0.2699
Electronic spatial extent r2 (Bohr^2): 1155.9716
Zero-point vibrational energy (Hartree): 0.124119
Internal energy at 0 K (Hartree): -434.077236
Internal energy at 298.15 K (Hartree): -434.06814
Enthalpy at 298.15 K (Hartree): -434.067196
Free energy at 298.15 K (Hartree): -434.111662
Heat capacity at 298.15 K (cal/mol K): 32.658
Atomization energy at 0 K (kcal/mol): -1584.650360227
Atomization energy at 298.15 K (kcal/mol): -1593.1625198121
Atomization enthalpy at 298.15 K (kcal/mol): -1602.0524398151
Atomization free energy at 298.15 K (kcal/mol): -1476.130208785