Molecule SMILES: C#CC1C2CC1(O2)C#N
Rotational constants A, B, C (GHz): 2.46857, 1.5177, 1.10974
Dipole moment mu (Debye): 4.3474
Isotropic polarizability alpha (Bohr^3): 73.37
HOMO energy (Hartree): -0.2698
LUMO energy (Hartree): -0.0152
HOMO-LUMO gap (Hartree): 0.2546
Electronic spatial extent r2 (Bohr^2): 1069.253
Zero-point vibrational energy (Hartree): 0.099581
Internal energy at 0 K (Hartree): -399.448109
Internal energy at 298.15 K (Hartree): -399.440478
Enthalpy at 298.15 K (Hartree): -399.439534
Free energy at 298.15 K (Hartree): -399.480352
Heat capacity at 298.15 K (cal/mol K): 29.014
Atomization energy at 0 K (kcal/mol): -1487.7610881001
Atomization energy at 298.15 K (kcal/mol): -1495.4166979001
Atomization enthalpy at 298.15 K (kcal/mol): -1503.120625893
Atomization free energy at 298.15 K (kcal/mol): -1391.8582601211