Molecule SMILES: OC12C3OC(C13)C2C#N
Rotational constants A, B, C (GHz): 2.65921, 1.73977, 1.30491
Dipole moment mu (Debye): 3.9951
Isotropic polarizability alpha (Bohr^3): 64.74
HOMO energy (Hartree): -0.2462
LUMO energy (Hartree): 0.0126
HOMO-LUMO gap (Hartree): 0.2588
Electronic spatial extent r2 (Bohr^2): 945.7163
Zero-point vibrational energy (Hartree): 0.10065
Internal energy at 0 K (Hartree): -436.616021
Internal energy at 298.15 K (Hartree): -436.608914
Enthalpy at 298.15 K (Hartree): -436.60797
Free energy at 298.15 K (Hartree): -436.647559
Heat capacity at 298.15 K (cal/mol K): 27.512
Atomization energy at 0 K (kcal/mol): -1456.4515265451
Atomization energy at 298.15 K (kcal/mol): -1464.435323552
Atomization enthalpy at 298.15 K (kcal/mol): -1472.139251545
Atomization free energy at 298.15 K (kcal/mol): -1359.850281049