Molecule SMILES: C1CC1(C#N)N2CC2
Rotational constants A, B, C (GHz): 2.78362, 2.11597, 1.48238
Dipole moment mu (Debye): 2.8454
Isotropic polarizability alpha (Bohr^3): 70.1
HOMO energy (Hartree): -0.2593
LUMO energy (Hartree): 0.0224
HOMO-LUMO gap (Hartree): 0.2817
Electronic spatial extent r2 (Bohr^2): 884.8606
Zero-point vibrational energy (Hartree): 0.130576
Internal energy at 0 K (Hartree): -342.750418
Internal energy at 298.15 K (Hartree): -342.742872
Enthalpy at 298.15 K (Hartree): -342.741928
Free energy at 298.15 K (Hartree): -342.78234
Heat capacity at 298.15 K (cal/mol K): 28.144
Atomization energy at 0 K (kcal/mol): -1568.69719892
Atomization energy at 298.15 K (kcal/mol): -1578.182624964
Atomization enthalpy at 298.15 K (kcal/mol): -1587.073172476
Atomization free energy at 298.15 K (kcal/mol): -1461.611533052