Molecule SMILES: CC1CC1(C#N)C1CN1
Rotational constants A, B, C (GHz): 2.49301, 1.31926, 1.08352
Dipole moment mu (Debye): 3.49
Isotropic polarizability alpha (Bohr^3): 80.55
HOMO energy (Hartree): -0.2492
LUMO energy (Hartree): 0.0229
HOMO-LUMO gap (Hartree): 0.2721
Electronic spatial extent r2 (Bohr^2): 1204.1403
Zero-point vibrational energy (Hartree): 0.159261
Internal energy at 0 K (Hartree): -382.049043
Internal energy at 298.15 K (Hartree): -382.039936
Enthalpy at 298.15 K (Hartree): -382.038992
Free energy at 298.15 K (Hartree): -382.083077
Heat capacity at 298.15 K (cal/mol K): 33.645
Atomization energy at 0 K (kcal/mol): -1851.896403183
Atomization energy at 298.15 K (kcal/mol): -1863.0685734191
Atomization enthalpy at 298.15 K (kcal/mol): -1873.737481437
Atomization free energy at 298.15 K (kcal/mol): -1723.6379561461