Molecule SMILES: C#CC1CC2(OC12)C#N
Rotational constants A, B, C (GHz): 6.03489, 0.96214, 0.90866
Dipole moment mu (Debye): 3.8168
Isotropic polarizability alpha (Bohr^3): 74.56
HOMO energy (Hartree): -0.2731
LUMO energy (Hartree): -0.0128
HOMO-LUMO gap (Hartree): 0.2603
Electronic spatial extent r2 (Bohr^2): 1226.0493
Zero-point vibrational energy (Hartree): 0.099344
Internal energy at 0 K (Hartree): -399.480736
Internal energy at 298.15 K (Hartree): -399.472809
Enthalpy at 298.15 K (Hartree): -399.471865
Free energy at 298.15 K (Hartree): -399.513388
Heat capacity at 298.15 K (cal/mol K): 29.448
Atomization energy at 0 K (kcal/mol): -1508.234824243
Atomization energy at 298.15 K (kcal/mol): -1515.7046913791
Atomization enthalpy at 298.15 K (kcal/mol): -1523.408619372
Atomization free energy at 298.15 K (kcal/mol): -1412.5886474451