Molecule SMILES: C#CCC1CC(N1)C#N
Rotational constants A, B, C (GHz): 5.02362, 0.79703, 0.72505
Dipole moment mu (Debye): 4.6091
Isotropic polarizability alpha (Bohr^3): 79.27
HOMO energy (Hartree): -0.2512
LUMO energy (Hartree): 0.013
HOMO-LUMO gap (Hartree): 0.2642
Electronic spatial extent r2 (Bohr^2): 1501.9779
Zero-point vibrational energy (Hartree): 0.135577
Internal energy at 0 K (Hartree): -380.824853
Internal energy at 298.15 K (Hartree): -380.815983
Enthalpy at 298.15 K (Hartree): -380.815039
Free energy at 298.15 K (Hartree): -380.859109
Heat capacity at 298.15 K (cal/mol K): 32.399
Atomization energy at 0 K (kcal/mol): -1711.5577803871
Atomization energy at 298.15 K (kcal/mol): -1721.1015647681
Atomization enthalpy at 298.15 K (kcal/mol): -1730.584480776
Atomization free energy at 298.15 K (kcal/mol): -1596.8096021201