Molecule SMILES: CCCC1NC1(C)C#N
Rotational constants A, B, C (GHz): 3.87921, 0.74016, 0.69216
Dipole moment mu (Debye): 3.322
Isotropic polarizability alpha (Bohr^3): 85.68
HOMO energy (Hartree): -0.2653
LUMO energy (Hartree): 0.0187
HOMO-LUMO gap (Hartree): 0.284
Electronic spatial extent r2 (Bohr^2): 1710.3427
Zero-point vibrational energy (Hartree): 0.1813
Internal energy at 0 K (Hartree): -383.273813
Internal energy at 298.15 K (Hartree): -383.263445
Enthalpy at 298.15 K (Hartree): -383.262501
Free energy at 298.15 K (Hartree): -383.309775
Heat capacity at 298.15 K (cal/mol K): 37.061
Atomization energy at 0 K (kcal/mol): -1992.5989811991
Atomization energy at 298.15 K (kcal/mol): -2004.7569680741
Atomization enthalpy at 298.15 K (kcal/mol): -2016.611868102
Atomization free energy at 298.15 K (kcal/mol): -1852.179409742