Molecule SMILES: CNC1C=CCC1C#N
Rotational constants A, B, C (GHz): 2.13911, 1.52263, 1.02476
Dipole moment mu (Debye): 4.0755
Isotropic polarizability alpha (Bohr^3): 81.33
HOMO energy (Hartree): -0.2269
LUMO energy (Hartree): 0.0034
HOMO-LUMO gap (Hartree): 0.2302
Electronic spatial extent r2 (Bohr^2): 1212.608
Zero-point vibrational energy (Hartree): 0.160589
Internal energy at 0 K (Hartree): -382.083577
Internal energy at 298.15 K (Hartree): -382.074738
Enthalpy at 298.15 K (Hartree): -382.073794
Free energy at 298.15 K (Hartree): -382.117433
Heat capacity at 298.15 K (cal/mol K): 32.641
Atomization energy at 0 K (kcal/mol): -1873.566798989
Atomization energy at 298.15 K (kcal/mol): -1884.9071416371
Atomization enthalpy at 298.15 K (kcal/mol): -1895.576049655
Atomization free energy at 298.15 K (kcal/mol): -1745.19665535