Molecule SMILES: c1cocc1C#CC#N
Rotational constants A, B, C (GHz): 9.34345, 0.66444, 0.62033
Dipole moment mu (Debye): 5.3584
Isotropic polarizability alpha (Bohr^3): 85.8
HOMO energy (Hartree): -0.2496
LUMO energy (Hartree): -0.0615
HOMO-LUMO gap (Hartree): 0.1881
Electronic spatial extent r2 (Bohr^2): 1624.868
Zero-point vibrational energy (Hartree): 0.079
Internal energy at 0 K (Hartree): -398.366148
Internal energy at 298.15 K (Hartree): -398.358863
Enthalpy at 298.15 K (Hartree): -398.357919
Free energy at 298.15 K (Hartree): -398.398707
Heat capacity at 298.15 K (cal/mol K): 26.145
Atomization energy at 0 K (kcal/mol): -1436.672442865
Atomization energy at 298.15 K (kcal/mol): -1442.768065291
Atomization enthalpy at 298.15 K (kcal/mol): -1449.286001274
Atomization free energy at 298.15 K (kcal/mol): -1354.338869502