Molecule SMILES: O=C1CC2(CC2C#N)N1
Rotational constants A, B, C (GHz): 3.81234, 1.03421, 0.90855
Dipole moment mu (Debye): 4.465
Isotropic polarizability alpha (Bohr^3): 72.32
HOMO energy (Hartree): -0.2631
LUMO energy (Hartree): 0.0161
HOMO-LUMO gap (Hartree): 0.2792
Electronic spatial extent r2 (Bohr^2): 1236.0267
Zero-point vibrational energy (Hartree): 0.112256
Internal energy at 0 K (Hartree): -416.825095
Internal energy at 298.15 K (Hartree): -416.816988
Enthalpy at 298.15 K (Hartree): -416.816044
Free energy at 298.15 K (Hartree): -416.858313
Heat capacity at 298.15 K (cal/mol K): 29.928
Atomization energy at 0 K (kcal/mol): -1575.376404716
Atomization energy at 298.15 K (kcal/mol): -1583.6212454671
Atomization enthalpy at 298.15 K (kcal/mol): -1591.918169465
Atomization free energy at 298.15 K (kcal/mol): -1473.091810207