Molecule SMILES: CCCC1(NC1C)C#N
Rotational constants A, B, C (GHz): 1.9336, 1.18465, 0.84032
Dipole moment mu (Debye): 3.0706
Isotropic polarizability alpha (Bohr^3): 84.75
HOMO energy (Hartree): -0.2657
LUMO energy (Hartree): 0.0192
HOMO-LUMO gap (Hartree): 0.2848
Electronic spatial extent r2 (Bohr^2): 1471.9783
Zero-point vibrational energy (Hartree): 0.181487
Internal energy at 0 K (Hartree): -383.273953
Internal energy at 298.15 K (Hartree): -383.26366
Enthalpy at 298.15 K (Hartree): -383.262716
Free energy at 298.15 K (Hartree): -383.309623
Heat capacity at 298.15 K (cal/mol K): 37.006
Atomization energy at 0 K (kcal/mol): -1992.686832459
Atomization energy at 298.15 K (kcal/mol): -2004.8918825091
Atomization enthalpy at 298.15 K (kcal/mol): -2016.746782537
Atomization free energy at 298.15 K (kcal/mol): -1852.084028374