Molecule SMILES: OCC(OCC#N)C#N
Rotational constants A, B, C (GHz): 2.53729, 1.04345, 0.87197
Dipole moment mu (Debye): 2.7228
Isotropic polarizability alpha (Bohr^3): 66.17
HOMO energy (Hartree): -0.2989
LUMO energy (Hartree): -0.0227
HOMO-LUMO gap (Hartree): 0.2762
Electronic spatial extent r2 (Bohr^2): 1316.3655
Zero-point vibrational energy (Hartree): 0.110941
Internal energy at 0 K (Hartree): -453.941153
Internal energy at 298.15 K (Hartree): -453.931691
Enthalpy at 298.15 K (Hartree): -453.930747
Free energy at 298.15 K (Hartree): -453.976694
Heat capacity at 298.15 K (cal/mol K): 32.156
Atomization energy at 0 K (kcal/mol): -1511.5279914751
Atomization energy at 298.15 K (kcal/mol): -1518.921930022
Atomization enthalpy at 298.15 K (kcal/mol): -1527.21885402
Atomization free energy at 298.15 K (kcal/mol): -1410.445076701