Molecule SMILES: CC1C=C(C#N)C2CN12
Rotational constants A, B, C (GHz): 3.5842, 1.20016, 0.99645
Dipole moment mu (Debye): 3.7611
Isotropic polarizability alpha (Bohr^3): 81.18
HOMO energy (Hartree): -0.2434
LUMO energy (Hartree): -0.0518
HOMO-LUMO gap (Hartree): 0.1915
Electronic spatial extent r2 (Bohr^2): 1186.7295
Zero-point vibrational energy (Hartree): 0.137103
Internal energy at 0 K (Hartree): -380.870023
Internal energy at 298.15 K (Hartree): -380.862172
Enthalpy at 298.15 K (Hartree): -380.861228
Free energy at 298.15 K (Hartree): -380.902361
Heat capacity at 298.15 K (cal/mol K): 30.025
Atomization energy at 0 K (kcal/mol): -1739.902361917
Atomization energy at 298.15 K (kcal/mol): -1750.085577969
Atomization enthalpy at 298.15 K (kcal/mol): -1759.568493977
Atomization free energy at 298.15 K (kcal/mol): -1623.950621388