Molecule SMILES: OCC12CC1(CO2)C#N
Rotational constants A, B, C (GHz): 2.07522, 1.6275, 1.10704
Dipole moment mu (Debye): 4.2224
Isotropic polarizability alpha (Bohr^3): 70.62
HOMO energy (Hartree): -0.2613
LUMO energy (Hartree): 0.0104
HOMO-LUMO gap (Hartree): 0.2717
Electronic spatial extent r2 (Bohr^2): 1104.1517
Zero-point vibrational energy (Hartree): 0.123553
Internal energy at 0 K (Hartree): -437.847175
Internal energy at 298.15 K (Hartree): -437.838691
Enthalpy at 298.15 K (Hartree): -437.837747
Free energy at 298.15 K (Hartree): -437.880846
Heat capacity at 298.15 K (cal/mol K): 30.985
Atomization energy at 0 K (kcal/mol): -1601.1601220171
Atomization energy at 298.15 K (kcal/mol): -1610.0569446191
Atomization enthalpy at 298.15 K (kcal/mol): -1618.946864622
Atomization free energy at 298.15 K (kcal/mol): -1492.5263914461