Molecule SMILES: C#CC1CC2OC12C#N
Rotational constants A, B, C (GHz): 2.45632, 1.47371, 1.10462
Dipole moment mu (Debye): 4.152
Isotropic polarizability alpha (Bohr^3): 73.62
HOMO energy (Hartree): -0.2734
LUMO energy (Hartree): -0.0106
HOMO-LUMO gap (Hartree): 0.2627
Electronic spatial extent r2 (Bohr^2): 1086.0706
Zero-point vibrational energy (Hartree): 0.099375
Internal energy at 0 K (Hartree): -399.480495
Internal energy at 298.15 K (Hartree): -399.472587
Enthalpy at 298.15 K (Hartree): -399.471643
Free energy at 298.15 K (Hartree): -399.513158
Heat capacity at 298.15 K (cal/mol K): 29.433
Atomization energy at 0 K (kcal/mol): -1508.0835945741
Atomization energy at 298.15 K (kcal/mol): -1515.565384381
Atomization enthalpy at 298.15 K (kcal/mol): -1523.269312374
Atomization free energy at 298.15 K (kcal/mol): -1412.444320375