Molecule SMILES: C#CC12CCC1C2C#N
Rotational constants A, B, C (GHz): 2.84719, 1.31601, 1.09261
Dipole moment mu (Debye): 3.8703
Isotropic polarizability alpha (Bohr^3): 81.85
HOMO energy (Hartree): -0.2568
LUMO energy (Hartree): 0.0034
HOMO-LUMO gap (Hartree): 0.2602
Electronic spatial extent r2 (Bohr^2): 1125.4387
Zero-point vibrational energy (Hartree): 0.123949
Internal energy at 0 K (Hartree): -363.56794
Internal energy at 298.15 K (Hartree): -363.559817
Enthalpy at 298.15 K (Hartree): -363.558873
Free energy at 298.15 K (Hartree): -363.600585
Heat capacity at 298.15 K (cal/mol K): 30.911
Atomization energy at 0 K (kcal/mol): -1699.2893519281
Atomization energy at 298.15 K (kcal/mol): -1708.4139602971
Atomization enthalpy at 298.15 K (kcal/mol): -1717.3038803
Atomization free energy at 298.15 K (kcal/mol): -1590.5238444671