Molecule SMILES: CCCC12CN(C1)C2
Rotational constants A, B, C (GHz): 5.26683, 1.09112, 1.06751
Dipole moment mu (Debye): 2.0278
Isotropic polarizability alpha (Bohr^3): 78.96
HOMO energy (Hartree): -0.2235
LUMO energy (Hartree): 0.0786
HOMO-LUMO gap (Hartree): 0.3021
Electronic spatial extent r2 (Bohr^2): 1220.673
Zero-point vibrational energy (Hartree): 0.189607
Internal energy at 0 K (Hartree): -329.055105
Internal energy at 298.15 K (Hartree): -329.046992
Enthalpy at 298.15 K (Hartree): -329.046047
Free energy at 298.15 K (Hartree): -329.088155
Heat capacity at 298.15 K (cal/mol K): 30.759
Atomization energy at 0 K (kcal/mol): -1907.8099651191
Atomization energy at 298.15 K (kcal/mol): -1921.3829847891
Atomization enthalpy at 298.15 K (kcal/mol): -1933.237884817
Atomization free energy at 298.15 K (kcal/mol): -1768.312831892