Molecule SMILES: C1C=CCC1(C#N)C#N
Rotational constants A, B, C (GHz): 2.22977, 1.58608, 1.21852
Dipole moment mu (Debye): 4.7829
Isotropic polarizability alpha (Bohr^3): 74.21
HOMO energy (Hartree): -0.2792
LUMO energy (Hartree): -0.0157
HOMO-LUMO gap (Hartree): 0.2635
Electronic spatial extent r2 (Bohr^2): 1050.4262
Zero-point vibrational energy (Hartree): 0.113472
Internal energy at 0 K (Hartree): -379.702099
Internal energy at 298.15 K (Hartree): -379.694128
Enthalpy at 298.15 K (Hartree): -379.693184
Free energy at 298.15 K (Hartree): -379.734943
Heat capacity at 298.15 K (cal/mol K): 29.256
Atomization energy at 0 K (kcal/mol): -1634.871160515
Atomization energy at 298.15 K (kcal/mol): -1643.201969999
Atomization enthalpy at 298.15 K (kcal/mol): -1651.498893997
Atomization free energy at 298.15 K (kcal/mol): -1532.607901312