Molecule SMILES: CC(C#N)C1(CC1)C#N
Rotational constants A, B, C (GHz): 2.03531, 1.35066, 1.23812
Dipole moment mu (Debye): 5.7974
Isotropic polarizability alpha (Bohr^3): 76.65
HOMO energy (Hartree): -0.3047
LUMO energy (Hartree): 0.0074
HOMO-LUMO gap (Hartree): 0.3121
Electronic spatial extent r2 (Bohr^2): 1144.3051
Zero-point vibrational energy (Hartree): 0.135262
Internal energy at 0 K (Hartree): -380.890286
Internal energy at 298.15 K (Hartree): -380.881115
Enthalpy at 298.15 K (Hartree): -380.880171
Free energy at 298.15 K (Hartree): -380.924468
Heat capacity at 298.15 K (cal/mol K): 33.092
Atomization energy at 0 K (kcal/mol): -1752.617576784
Atomization energy at 298.15 K (kcal/mol): -1761.9724809561
Atomization enthalpy at 298.15 K (kcal/mol): -1771.455396964
Atomization free energy at 298.15 K (kcal/mol): -1637.822962851