Molecule SMILES: O=CC1CC1(C#N)C#N
Rotational constants A, B, C (GHz): 2.29172, 1.26568, 0.98399
Dipole moment mu (Debye): 3.8447
Isotropic polarizability alpha (Bohr^3): 69.76
HOMO energy (Hartree): -0.2882
LUMO energy (Hartree): -0.0703
HOMO-LUMO gap (Hartree): 0.2179
Electronic spatial extent r2 (Bohr^2): 1174.6932
Zero-point vibrational energy (Hartree): 0.087668
Internal energy at 0 K (Hartree): -415.617785
Internal energy at 298.15 K (Hartree): -415.609328
Enthalpy at 298.15 K (Hartree): -415.608384
Free energy at 298.15 K (Hartree): -415.651462
Heat capacity at 298.15 K (cal/mol K): 29.44
Atomization energy at 0 K (kcal/mol): -1445.6301338401
Atomization energy at 298.15 K (kcal/mol): -1451.878240953
Atomization enthalpy at 298.15 K (kcal/mol): -1458.989172941
Atomization free energy at 298.15 K (kcal/mol): -1357.004527734