Molecule SMILES: OC1C2OCC12CC#N
Rotational constants A, B, C (GHz): 3.0547, 1.13459, 1.02686
Dipole moment mu (Debye): 4.0413
Isotropic polarizability alpha (Bohr^3): 68.41
HOMO energy (Hartree): -0.2528
LUMO energy (Hartree): 0.0194
HOMO-LUMO gap (Hartree): 0.2722
Electronic spatial extent r2 (Bohr^2): 1178.2532
Zero-point vibrational energy (Hartree): 0.123737
Internal energy at 0 K (Hartree): -437.84189
Internal energy at 298.15 K (Hartree): -437.833641
Enthalpy at 298.15 K (Hartree): -437.832697
Free energy at 298.15 K (Hartree): -437.875378
Heat capacity at 298.15 K (cal/mol K): 30.357
Atomization energy at 0 K (kcal/mol): -1597.8437369521
Atomization energy at 298.15 K (kcal/mol): -1606.888024169
Atomization enthalpy at 298.15 K (kcal/mol): -1615.777944172
Atomization free energy at 298.15 K (kcal/mol): -1489.095172234