Molecule SMILES: OC1C2OC1(C=C2)C#N
Rotational constants A, B, C (GHz): 2.64732, 1.76656, 1.29597
Dipole moment mu (Debye): 4.8145
Isotropic polarizability alpha (Bohr^3): 66.99
HOMO energy (Hartree): -0.2661
LUMO energy (Hartree): -0.0253
HOMO-LUMO gap (Hartree): 0.2408
Electronic spatial extent r2 (Bohr^2): 950.2053
Zero-point vibrational energy (Hartree): 0.10039
Internal energy at 0 K (Hartree): -436.635084
Internal energy at 298.15 K (Hartree): -436.627775
Enthalpy at 298.15 K (Hartree): -436.626831
Free energy at 298.15 K (Hartree): -436.666695
Heat capacity at 298.15 K (cal/mol K): 28.298
Atomization energy at 0 K (kcal/mol): -1468.4137306121
Atomization energy at 298.15 K (kcal/mol): -1476.270770801
Atomization enthalpy at 298.15 K (kcal/mol): -1483.974698794
Atomization free energy at 298.15 K (kcal/mol): -1371.858293273