Molecule SMILES: OCC1OC1(C#N)C#N
Rotational constants A, B, C (GHz): 2.52473, 1.18605, 0.89701
Dipole moment mu (Debye): 3.0377
Isotropic polarizability alpha (Bohr^3): 64.92
HOMO energy (Hartree): -0.3049
LUMO energy (Hartree): -0.057
HOMO-LUMO gap (Hartree): 0.2479
Electronic spatial extent r2 (Bohr^2): 1231.5547
Zero-point vibrational energy (Hartree): 0.087199
Internal energy at 0 K (Hartree): -452.719973
Internal energy at 298.15 K (Hartree): -452.711191
Enthalpy at 298.15 K (Hartree): -452.710247
Free energy at 298.15 K (Hartree): -452.754139
Heat capacity at 298.15 K (cal/mol K): 30.324
Atomization energy at 0 K (kcal/mol): -1373.0781707691
Atomization energy at 298.15 K (kcal/mol): -1379.121709948
Atomization enthalpy at 298.15 K (kcal/mol): -1386.232641936
Atomization free energy at 298.15 K (kcal/mol): -1284.5033928921