Molecule SMILES: C#CC1CCC1C#N
Rotational constants A, B, C (GHz): 2.58995, 2.09649, 1.31965
Dipole moment mu (Debye): 4.0462
Isotropic polarizability alpha (Bohr^3): 70.95
HOMO energy (Hartree): -0.2705
LUMO energy (Hartree): 0.0186
HOMO-LUMO gap (Hartree): 0.289
Electronic spatial extent r2 (Bohr^2): 923.9894
Zero-point vibrational energy (Hartree): 0.118577
Internal energy at 0 K (Hartree): -325.495818
Internal energy at 298.15 K (Hartree): -325.488105
Enthalpy at 298.15 K (Hartree): -325.48716
Free energy at 298.15 K (Hartree): -325.528102
Heat capacity at 298.15 K (cal/mol K): 28.251
Atomization energy at 0 K (kcal/mol): -1557.880198778
Atomization energy at 298.15 K (kcal/mol): -1566.3729055841
Atomization enthalpy at 298.15 K (kcal/mol): -1574.669829582
Atomization free energy at 298.15 K (kcal/mol): -1458.015278973