Molecule SMILES: CCC1(CN1)C#CC#C
Rotational constants A, B, C (GHz): 2.85769, 0.86281, 0.71644
Dipole moment mu (Debye): 2.2289
Isotropic polarizability alpha (Bohr^3): 96.22
HOMO energy (Hartree): -0.235
LUMO energy (Hartree): -0.0153
HOMO-LUMO gap (Hartree): 0.2196
Electronic spatial extent r2 (Bohr^2): 1594.1435
Zero-point vibrational energy (Hartree): 0.145486
Internal energy at 0 K (Hartree): -364.734788
Internal energy at 298.15 K (Hartree): -364.725115
Enthalpy at 298.15 K (Hartree): -364.72417
Free energy at 298.15 K (Hartree): -364.769634
Heat capacity at 298.15 K (cal/mol K): 35.583
Atomization energy at 0 K (kcal/mol): -1803.645353646
Atomization energy at 298.15 K (kcal/mol): -1813.5744285531
Atomization enthalpy at 298.15 K (kcal/mol): -1823.649713057
Atomization free energy at 298.15 K (kcal/mol): -1682.890031722