Molecule SMILES: CCC1CC1C#CC#N
Rotational constants A, B, C (GHz): 3.21373, 0.72573, 0.62607
Dipole moment mu (Debye): 5.8024
Isotropic polarizability alpha (Bohr^3): 93.63
HOMO energy (Hartree): -0.2629
LUMO energy (Hartree): -0.037
HOMO-LUMO gap (Hartree): 0.2259
Electronic spatial extent r2 (Bohr^2): 1762.8614
Zero-point vibrational energy (Hartree): 0.146998
Internal energy at 0 K (Hartree): -364.799055
Internal energy at 298.15 K (Hartree): -364.789622
Enthalpy at 298.15 K (Hartree): -364.788678
Free energy at 298.15 K (Hartree): -364.83424
Heat capacity at 298.15 K (cal/mol K): 33.782
Atomization energy at 0 K (kcal/mol): -1843.9734745491
Atomization energy at 298.15 K (kcal/mol): -1854.0531516161
Atomization enthalpy at 298.15 K (kcal/mol): -1864.129063629
Atomization free energy at 298.15 K (kcal/mol): -1723.4308781761