Molecule SMILES: C#CC1(CC2OC12)C#N
Rotational constants A, B, C (GHz): 2.22174, 1.75393, 1.19063
Dipole moment mu (Debye): 2.594
Isotropic polarizability alpha (Bohr^3): 71.73
HOMO energy (Hartree): -0.2743
LUMO energy (Hartree): 0.0024
HOMO-LUMO gap (Hartree): 0.2767
Electronic spatial extent r2 (Bohr^2): 1021.3773
Zero-point vibrational energy (Hartree): 0.099044
Internal energy at 0 K (Hartree): -399.474768
Internal energy at 298.15 K (Hartree): -399.466831
Enthalpy at 298.15 K (Hartree): -399.465887
Free energy at 298.15 K (Hartree): -399.507285
Heat capacity at 298.15 K (cal/mol K): 29.666
Atomization energy at 0 K (kcal/mol): -1504.489850531
Atomization energy at 298.15 K (kcal/mol): -1511.9534425771
Atomization enthalpy at 298.15 K (kcal/mol): -1519.65737057
Atomization free energy at 298.15 K (kcal/mol): -1408.7589600181