Molecule SMILES: CCC1N=CNC1C#N
Rotational constants A, B, C (GHz): 2.2105, 1.49882, 1.00449
Dipole moment mu (Debye): 2.7139
Isotropic polarizability alpha (Bohr^3): 76.96
HOMO energy (Hartree): -0.2471
LUMO energy (Hartree): -0.0026
HOMO-LUMO gap (Hartree): 0.2445
Electronic spatial extent r2 (Bohr^2): 1202.1016
Zero-point vibrational energy (Hartree): 0.149089
Internal energy at 0 K (Hartree): -398.15653
Internal energy at 298.15 K (Hartree): -398.147806
Enthalpy at 298.15 K (Hartree): -398.146862
Free energy at 298.15 K (Hartree): -398.190368
Heat capacity at 298.15 K (cal/mol K): 31.81
Atomization energy at 0 K (kcal/mol): -1770.741291722
Atomization energy at 298.15 K (kcal/mol): -1781.264617652
Atomization enthalpy at 298.15 K (kcal/mol): -1791.340529665
Atomization free energy at 298.15 K (kcal/mol): -1648.737226888