Molecule SMILES: CN1CC1(C)C#N
Rotational constants A, B, C (GHz): 4.59326, 1.99653, 1.77874
Dipole moment mu (Debye): 4.8527
Isotropic polarizability alpha (Bohr^3): 62.57
HOMO energy (Hartree): -0.2531
LUMO energy (Hartree): 0.0254
HOMO-LUMO gap (Hartree): 0.2784
Electronic spatial extent r2 (Bohr^2): 765.3034
Zero-point vibrational energy (Hartree): 0.123825
Internal energy at 0 K (Hartree): -304.682331
Internal energy at 298.15 K (Hartree): -304.674697
Enthalpy at 298.15 K (Hartree): -304.673753
Free energy at 298.15 K (Hartree): -304.71368
Heat capacity at 298.15 K (cal/mol K): 27.271
Atomization energy at 0 K (kcal/mol): -1429.820044585
Atomization energy at 298.15 K (kcal/mol): -1438.361069584
Atomization enthalpy at 298.15 K (kcal/mol): -1446.6592486
Atomization free energy at 298.15 K (kcal/mol): -1331.501934465