Molecule SMILES: CN1CC=C(C)C1C#N
Rotational constants A, B, C (GHz): 1.95958, 1.75901, 1.0114
Dipole moment mu (Debye): 4.2827
Isotropic polarizability alpha (Bohr^3): 82.68
HOMO energy (Hartree): -0.2255
LUMO energy (Hartree): 0.0043
HOMO-LUMO gap (Hartree): 0.2298
Electronic spatial extent r2 (Bohr^2): 1204.5136
Zero-point vibrational energy (Hartree): 0.158716
Internal energy at 0 K (Hartree): -382.087009
Internal energy at 298.15 K (Hartree): -382.077778
Enthalpy at 298.15 K (Hartree): -382.076834
Free energy at 298.15 K (Hartree): -382.121016
Heat capacity at 298.15 K (cal/mol K): 33.618
Atomization energy at 0 K (kcal/mol): -1875.7204098771
Atomization energy at 298.15 K (kcal/mol): -1886.8147689971
Atomization enthalpy at 298.15 K (kcal/mol): -1897.483677015
Atomization free energy at 298.15 K (kcal/mol): -1747.445020097