Molecule SMILES: CCC1(CC1C#N)C#N
Rotational constants A, B, C (GHz): 2.37698, 1.22015, 0.96496
Dipole moment mu (Debye): 2.5703
Isotropic polarizability alpha (Bohr^3): 78.6
HOMO energy (Hartree): -0.3041
LUMO energy (Hartree): -0.0139
HOMO-LUMO gap (Hartree): 0.2902
Electronic spatial extent r2 (Bohr^2): 1251.3571
Zero-point vibrational energy (Hartree): 0.13531
Internal energy at 0 K (Hartree): -380.894163
Internal energy at 298.15 K (Hartree): -380.884942
Enthalpy at 298.15 K (Hartree): -380.883998
Free energy at 298.15 K (Hartree): -380.928443
Heat capacity at 298.15 K (cal/mol K): 33.058
Atomization energy at 0 K (kcal/mol): -1755.0504291771
Atomization energy at 298.15 K (kcal/mol): -1764.3739578991
Atomization enthalpy at 298.15 K (kcal/mol): -1773.856873907
Atomization free energy at 298.15 K (kcal/mol): -1640.3173111261