Molecule SMILES: CC#CC1CC1(N)C#N
Rotational constants A, B, C (GHz): 3.98027, 0.79211, 0.77097
Dipole moment mu (Debye): 5.0982
Isotropic polarizability alpha (Bohr^3): 85.23
HOMO energy (Hartree): -0.2381
LUMO energy (Hartree): 0.0106
HOMO-LUMO gap (Hartree): 0.2487
Electronic spatial extent r2 (Bohr^2): 1535.3795
Zero-point vibrational energy (Hartree): 0.13423
Internal energy at 0 K (Hartree): -380.841411
Internal energy at 298.15 K (Hartree): -380.831329
Enthalpy at 298.15 K (Hartree): -380.830385
Free energy at 298.15 K (Hartree): -380.877714
Heat capacity at 298.15 K (cal/mol K): 35.073
Atomization energy at 0 K (kcal/mol): -1721.9480744091
Atomization energy at 298.15 K (kcal/mol): -1730.7313178821
Atomization enthalpy at 298.15 K (kcal/mol): -1740.21423389
Atomization free energy at 298.15 K (kcal/mol): -1608.4844070651