Molecule SMILES: CC1(C#N)C2C=CCN12
Rotational constants A, B, C (GHz): 3.77721, 1.24064, 1.20748
Dipole moment mu (Debye): 5.3371
Isotropic polarizability alpha (Bohr^3): 78.76
HOMO energy (Hartree): -0.2404
LUMO energy (Hartree): -0.0173
HOMO-LUMO gap (Hartree): 0.2231
Electronic spatial extent r2 (Bohr^2): 1076.6707
Zero-point vibrational energy (Hartree): 0.136489
Internal energy at 0 K (Hartree): -380.863911
Internal energy at 298.15 K (Hartree): -380.856048
Enthalpy at 298.15 K (Hartree): -380.855104
Free energy at 298.15 K (Hartree): -380.895988
Heat capacity at 298.15 K (cal/mol K): 30.317
Atomization energy at 0 K (kcal/mol): -1736.067026909
Atomization energy at 298.15 K (kcal/mol): -1746.242712853
Atomization enthalpy at 298.15 K (kcal/mol): -1755.725628861
Atomization free energy at 298.15 K (kcal/mol): -1619.951506531