Molecule SMILES: CCC(CC)(C#N)C#N
Rotational constants A, B, C (GHz): 1.83685, 1.39274, 1.16538
Dipole moment mu (Debye): 4.2471
Isotropic polarizability alpha (Bohr^3): 79.65
HOMO energy (Hartree): -0.331
LUMO energy (Hartree): -0.0092
HOMO-LUMO gap (Hartree): 0.3218
Electronic spatial extent r2 (Bohr^2): 1226.8488
Zero-point vibrational energy (Hartree): 0.157449
Internal energy at 0 K (Hartree): -382.106175
Internal energy at 298.15 K (Hartree): -382.095837
Enthalpy at 298.15 K (Hartree): -382.094893
Free energy at 298.15 K (Hartree): -382.141314
Heat capacity at 298.15 K (cal/mol K): 36.613
Atomization energy at 0 K (kcal/mol): -1887.7472473711
Atomization energy at 298.15 K (kcal/mol): -1898.1469540281
Atomization enthalpy at 298.15 K (kcal/mol): -1908.815862046
Atomization free energy at 298.15 K (kcal/mol): -1760.1821977791