Molecule SMILES: C1CCC(C1)C#CC#N
Rotational constants A, B, C (GHz): 6.0777, 0.64539, 0.60447
Dipole moment mu (Debye): 5.7493
Isotropic polarizability alpha (Bohr^3): 91.79
HOMO energy (Hartree): -0.2769
LUMO energy (Hartree): -0.034
HOMO-LUMO gap (Hartree): 0.243
Electronic spatial extent r2 (Bohr^2): 1789.9467
Zero-point vibrational energy (Hartree): 0.149406
Internal energy at 0 K (Hartree): -364.823886
Internal energy at 298.15 K (Hartree): -364.815087
Enthalpy at 298.15 K (Hartree): -364.814143
Free energy at 298.15 K (Hartree): -364.859559
Heat capacity at 298.15 K (cal/mol K): 31.311
Atomization energy at 0 K (kcal/mol): -1859.555150528
Atomization energy at 298.15 K (kcal/mol): -1870.0326683011
Atomization enthalpy at 298.15 K (kcal/mol): -1880.108580314
Atomization free energy at 298.15 K (kcal/mol): -1739.318778547