Molecule SMILES: OC1(COC1C#C)C#N
Rotational constants A, B, C (GHz): 2.75819, 1.27985, 1.12396
Dipole moment mu (Debye): 2.3694
Isotropic polarizability alpha (Bohr^3): 69.06
HOMO energy (Hartree): -0.2761
LUMO energy (Hartree): -0.0169
HOMO-LUMO gap (Hartree): 0.2593
Electronic spatial extent r2 (Bohr^2): 1098.316
Zero-point vibrational energy (Hartree): 0.097953
Internal energy at 0 K (Hartree): -436.622749
Internal energy at 298.15 K (Hartree): -436.613843
Enthalpy at 298.15 K (Hartree): -436.612898
Free energy at 298.15 K (Hartree): -436.65724
Heat capacity at 298.15 K (cal/mol K): 31.556
Atomization energy at 0 K (kcal/mol): -1460.6734070971
Atomization energy at 298.15 K (kcal/mol): -1467.528315413
Atomization enthalpy at 298.15 K (kcal/mol): -1475.231615897
Atomization free energy at 298.15 K (kcal/mol): -1365.925195678