Molecule SMILES: OC(C#N)C1=COC=C1
Rotational constants A, B, C (GHz): 3.35037, 1.1958, 0.91411
Dipole moment mu (Debye): 2.9242
Isotropic polarizability alpha (Bohr^3): 66.74
HOMO energy (Hartree): -0.2445
LUMO energy (Hartree): -0.0075
HOMO-LUMO gap (Hartree): 0.237
Electronic spatial extent r2 (Bohr^2): 1182.3462
Zero-point vibrational energy (Hartree): 0.101479
Internal energy at 0 K (Hartree): -436.710316
Internal energy at 298.15 K (Hartree): -436.702446
Enthalpy at 298.15 K (Hartree): -436.701502
Free energy at 298.15 K (Hartree): -436.743604
Heat capacity at 298.15 K (cal/mol K): 28.515
Atomization energy at 0 K (kcal/mol): -1515.6224877
Atomization energy at 298.15 K (kcal/mol): -1523.12749534
Atomization enthalpy at 298.15 K (kcal/mol): -1530.831423333
Atomization free energy at 298.15 K (kcal/mol): -1420.1193829541