Molecule SMILES: CC1(C#N)C2CN1CC2
Rotational constants A, B, C (GHz): 2.50006, 1.84983, 1.38415
Dipole moment mu (Debye): 3.9025
Isotropic polarizability alpha (Bohr^3): 78.53
HOMO energy (Hartree): -0.2468
LUMO energy (Hartree): 0.0126
HOMO-LUMO gap (Hartree): 0.2594
Electronic spatial extent r2 (Bohr^2): 993.2221
Zero-point vibrational energy (Hartree): 0.161589
Internal energy at 0 K (Hartree): -382.050184
Internal energy at 298.15 K (Hartree): -382.04243
Enthalpy at 298.15 K (Hartree): -382.041486
Free energy at 298.15 K (Hartree): -382.082014
Heat capacity at 298.15 K (cal/mol K): 30.91
Atomization energy at 0 K (kcal/mol): -1852.612390952
Atomization energy at 298.15 K (kcal/mol): -1864.6335808651
Atomization enthalpy at 298.15 K (kcal/mol): -1875.302488883
Atomization free energy at 298.15 K (kcal/mol): -1722.9709140791