Molecule SMILES: OCC1COC1CC#N
Rotational constants A, B, C (GHz): 3.76936, 0.85861, 0.74171
Dipole moment mu (Debye): 5.4955
Isotropic polarizability alpha (Bohr^3): 72.8
HOMO energy (Hartree): -0.2626
LUMO energy (Hartree): 0.028
HOMO-LUMO gap (Hartree): 0.2906
Electronic spatial extent r2 (Bohr^2): 1481.3161
Zero-point vibrational energy (Hartree): 0.146845
Internal energy at 0 K (Hartree): -439.068349
Internal energy at 298.15 K (Hartree): -439.058904
Enthalpy at 298.15 K (Hartree): -439.05796
Free energy at 298.15 K (Hartree): -439.103952
Heat capacity at 298.15 K (cal/mol K): 32.797
Atomization energy at 0 K (kcal/mol): -1739.6061776691
Atomization energy at 298.15 K (kcal/mol): -1749.67706961
Atomization enthalpy at 298.15 K (kcal/mol): -1759.752981623
Atomization free energy at 298.15 K (kcal/mol): -1618.813832714