Molecule SMILES: OCC12CC1C(O2)C#N
Rotational constants A, B, C (GHz): 3.17752, 1.12837, 0.96668
Dipole moment mu (Debye): 3.1038
Isotropic polarizability alpha (Bohr^3): 69.43
HOMO energy (Hartree): -0.2702
LUMO energy (Hartree): -0.0056
HOMO-LUMO gap (Hartree): 0.2646
Electronic spatial extent r2 (Bohr^2): 1212.8418
Zero-point vibrational energy (Hartree): 0.123403
Internal energy at 0 K (Hartree): -437.84135
Internal energy at 298.15 K (Hartree): -437.832937
Enthalpy at 298.15 K (Hartree): -437.831993
Free energy at 298.15 K (Hartree): -437.875014
Heat capacity at 298.15 K (cal/mol K): 30.734
Atomization energy at 0 K (kcal/mol): -1597.5048820921
Atomization energy at 298.15 K (kcal/mol): -1606.446257833
Atomization enthalpy at 298.15 K (kcal/mol): -1615.336177836
Atomization free energy at 298.15 K (kcal/mol): -1488.866758958