Molecule SMILES: CC1CC1C#CC#N
Rotational constants A, B, C (GHz): 5.39709, 0.92927, 0.84348
Dipole moment mu (Debye): 5.789
Isotropic polarizability alpha (Bohr^3): 82.1
HOMO energy (Hartree): -0.2635
LUMO energy (Hartree): -0.0375
HOMO-LUMO gap (Hartree): 0.226
Electronic spatial extent r2 (Bohr^2): 1318.8429
Zero-point vibrational energy (Hartree): 0.118533
Internal energy at 0 K (Hartree): -325.510648
Internal energy at 298.15 K (Hartree): -325.502548
Enthalpy at 298.15 K (Hartree): -325.501604
Free energy at 298.15 K (Hartree): -325.543618
Heat capacity at 298.15 K (cal/mol K): 28.93
Atomization energy at 0 K (kcal/mol): -1567.1861572481
Atomization energy at 298.15 K (kcal/mol): -1575.4360180711
Atomization enthalpy at 298.15 K (kcal/mol): -1583.733569578
Atomization free energy at 298.15 K (kcal/mol): -1467.751708617