Molecule SMILES: CC#CC(C)NCC#N
Rotational constants A, B, C (GHz): 3.17718, 0.64955, 0.55646
Dipole moment mu (Debye): 4.572
Isotropic polarizability alpha (Bohr^3): 86.61
HOMO energy (Hartree): -0.2448
LUMO energy (Hartree): 0.0165
HOMO-LUMO gap (Hartree): 0.2612
Electronic spatial extent r2 (Bohr^2): 1961.8841
Zero-point vibrational energy (Hartree): 0.156882
Internal energy at 0 K (Hartree): -382.046886
Internal energy at 298.15 K (Hartree): -382.035929
Enthalpy at 298.15 K (Hartree): -382.034985
Free energy at 298.15 K (Hartree): -382.085289
Heat capacity at 298.15 K (cal/mol K): 37.003
Atomization energy at 0 K (kcal/mol): -1850.54286627
Atomization energy at 298.15 K (kcal/mol): -1860.5541448561
Atomization enthalpy at 298.15 K (kcal/mol): -1871.223052874
Atomization free energy at 298.15 K (kcal/mol): -1725.0260060541