Molecule SMILES: CC1CC1(N)C#N
Rotational constants A, B, C (GHz): 4.55885, 1.93595, 1.74216
Dipole moment mu (Debye): 5.2004
Isotropic polarizability alpha (Bohr^3): 62.02
HOMO energy (Hartree): -0.2505
LUMO energy (Hartree): 0.0305
HOMO-LUMO gap (Hartree): 0.281
Electronic spatial extent r2 (Bohr^2): 775.4731
Zero-point vibrational energy (Hartree): 0.124694
Internal energy at 0 K (Hartree): -304.694187
Internal energy at 298.15 K (Hartree): -304.686466
Enthalpy at 298.15 K (Hartree): -304.685521
Free energy at 298.15 K (Hartree): -304.725627
Heat capacity at 298.15 K (cal/mol K): 27.938
Atomization energy at 0 K (kcal/mol): -1437.259791289
Atomization energy at 298.15 K (kcal/mol): -1445.746223005
Atomization enthalpy at 298.15 K (kcal/mol): -1454.043774512
Atomization free energy at 298.15 K (kcal/mol): -1338.998784488