Molecule SMILES: C#CC1C2OCC12C#N
Rotational constants A, B, C (GHz): 2.86708, 1.33171, 1.08938
Dipole moment mu (Debye): 2.6476
Isotropic polarizability alpha (Bohr^3): 74.49
HOMO energy (Hartree): -0.2629
LUMO energy (Hartree): -0.0061
HOMO-LUMO gap (Hartree): 0.2568
Electronic spatial extent r2 (Bohr^2): 1091.7788
Zero-point vibrational energy (Hartree): 0.09987
Internal energy at 0 K (Hartree): -399.476766
Internal energy at 298.15 K (Hartree): -399.468915
Enthalpy at 298.15 K (Hartree): -399.467971
Free energy at 298.15 K (Hartree): -399.509282
Heat capacity at 298.15 K (cal/mol K): 29.21
Atomization energy at 0 K (kcal/mol): -1505.7436135131
Atomization energy at 298.15 K (kcal/mol): -1513.261171333
Atomization enthalpy at 298.15 K (kcal/mol): -1520.965099326
Atomization free energy at 298.15 K (kcal/mol): -1410.012095491