Molecule SMILES: C#CC1(CC1)C(=O)C#N
Rotational constants A, B, C (GHz): 2.1736, 1.69114, 1.02642
Dipole moment mu (Debye): 4.1996
Isotropic polarizability alpha (Bohr^3): 74.53
HOMO energy (Hartree): -0.2703
LUMO energy (Hartree): -0.0902
HOMO-LUMO gap (Hartree): 0.1801
Electronic spatial extent r2 (Bohr^2): 1105.5053
Zero-point vibrational energy (Hartree): 0.09839
Internal energy at 0 K (Hartree): -399.521073
Internal energy at 298.15 K (Hartree): -399.512359
Enthalpy at 298.15 K (Hartree): -399.511415
Free energy at 298.15 K (Hartree): -399.554959
Heat capacity at 298.15 K (cal/mol K): 31.424
Atomization energy at 0 K (kcal/mol): -1533.546654776
Atomization energy at 298.15 K (kcal/mol): -1540.5226723291
Atomization enthalpy at 298.15 K (kcal/mol): -1548.226600322
Atomization free energy at 298.15 K (kcal/mol): -1438.674824084