Molecule SMILES: OCC1C2OCC12C#N
Rotational constants A, B, C (GHz): 2.85643, 1.17419, 0.95483
Dipole moment mu (Debye): 2.8751
Isotropic polarizability alpha (Bohr^3): 70.72
HOMO energy (Hartree): -0.2673
LUMO energy (Hartree): 0.0024
HOMO-LUMO gap (Hartree): 0.2697
Electronic spatial extent r2 (Bohr^2): 1214.102
Zero-point vibrational energy (Hartree): 0.124095
Internal energy at 0 K (Hartree): -437.841905
Internal energy at 298.15 K (Hartree): -437.833513
Enthalpy at 298.15 K (Hartree): -437.832569
Free energy at 298.15 K (Hartree): -437.87557
Heat capacity at 298.15 K (cal/mol K): 30.497
Atomization energy at 0 K (kcal/mol): -1597.8531495871
Atomization energy at 298.15 K (kcal/mol): -1606.807703017
Atomization enthalpy at 298.15 K (kcal/mol): -1615.69762302
Atomization free energy at 298.15 K (kcal/mol): -1489.215653962