Molecule SMILES: CC1CCN=C(N1)C#N
Rotational constants A, B, C (GHz): 3.14591, 1.19338, 0.96105
Dipole moment mu (Debye): 5.6327
Isotropic polarizability alpha (Bohr^3): 79.78
HOMO energy (Hartree): -0.2409
LUMO energy (Hartree): -0.031
HOMO-LUMO gap (Hartree): 0.2099
Electronic spatial extent r2 (Bohr^2): 1237.6479
Zero-point vibrational energy (Hartree): 0.149289
Internal energy at 0 K (Hartree): -398.162053
Internal energy at 298.15 K (Hartree): -398.153376
Enthalpy at 298.15 K (Hartree): -398.152432
Free energy at 298.15 K (Hartree): -398.195576
Heat capacity at 298.15 K (cal/mol K): 32.206
Atomization energy at 0 K (kcal/mol): -1774.2070239291
Atomization energy at 298.15 K (kcal/mol): -1784.759842782
Atomization enthalpy at 298.15 K (kcal/mol): -1794.835754795
Atomization free energy at 298.15 K (kcal/mol): -1652.0052937601