Molecule SMILES: O=C1C(NC11CC1)C#N
Rotational constants A, B, C (GHz): 3.13825, 1.23104, 1.05699
Dipole moment mu (Debye): 4.1219
Isotropic polarizability alpha (Bohr^3): 72.82
HOMO energy (Hartree): -0.2587
LUMO energy (Hartree): -0.052
HOMO-LUMO gap (Hartree): 0.2067
Electronic spatial extent r2 (Bohr^2): 1137.6813
Zero-point vibrational energy (Hartree): 0.112095
Internal energy at 0 K (Hartree): -416.792281
Internal energy at 298.15 K (Hartree): -416.784165
Enthalpy at 298.15 K (Hartree): -416.783221
Free energy at 298.15 K (Hartree): -416.825605
Heat capacity at 298.15 K (cal/mol K): 29.638
Atomization energy at 0 K (kcal/mol): -1554.78532439
Atomization energy at 298.15 K (kcal/mol): -1563.02451756
Atomization enthalpy at 298.15 K (kcal/mol): -1571.321441558
Atomization free energy at 298.15 K (kcal/mol): -1452.567245835