Molecule SMILES: C#CC1C2CC2C1C#N
Rotational constants A, B, C (GHz): 1.9584, 1.92399, 1.2106
Dipole moment mu (Debye): 4.1892
Isotropic polarizability alpha (Bohr^3): 77.75
HOMO energy (Hartree): -0.2717
LUMO energy (Hartree): 0.0147
HOMO-LUMO gap (Hartree): 0.2865
Electronic spatial extent r2 (Bohr^2): 1045.1338
Zero-point vibrational energy (Hartree): 0.124041
Internal energy at 0 K (Hartree): -363.559927
Internal energy at 298.15 K (Hartree): -363.551878
Enthalpy at 298.15 K (Hartree): -363.550934
Free energy at 298.15 K (Hartree): -363.592691
Heat capacity at 298.15 K (cal/mol K): 30.486
Atomization energy at 0 K (kcal/mol): -1694.2611223111
Atomization energy at 298.15 K (kcal/mol): -1703.4321663461
Atomization enthalpy at 298.15 K (kcal/mol): -1712.322086349
Atomization free energy at 298.15 K (kcal/mol): -1585.5702884211