Molecule SMILES: OCC1(OC1C#N)C#N
Rotational constants A, B, C (GHz): 2.56791, 1.23303, 0.96531
Dipole moment mu (Debye): 1.0763
Isotropic polarizability alpha (Bohr^3): 64.7
HOMO energy (Hartree): -0.3091
LUMO energy (Hartree): -0.0474
HOMO-LUMO gap (Hartree): 0.2617
Electronic spatial extent r2 (Bohr^2): 1169.3195
Zero-point vibrational energy (Hartree): 0.087364
Internal energy at 0 K (Hartree): -452.724364
Internal energy at 298.15 K (Hartree): -452.715634
Enthalpy at 298.15 K (Hartree): -452.71469
Free energy at 298.15 K (Hartree): -452.758425
Heat capacity at 298.15 K (cal/mol K): 30.182
Atomization energy at 0 K (kcal/mol): -1375.8335627881
Atomization energy at 298.15 K (kcal/mol): -1381.909732435
Atomization enthalpy at 298.15 K (kcal/mol): -1389.020664423
Atomization free energy at 298.15 K (kcal/mol): -1287.192896466