Molecule SMILES: CC1OC2C(O)C12C#N
Rotational constants A, B, C (GHz): 2.35271, 1.46365, 1.23887
Dipole moment mu (Debye): 3.2399
Isotropic polarizability alpha (Bohr^3): 70.44
HOMO energy (Hartree): -0.2629
LUMO energy (Hartree): 0.0034
HOMO-LUMO gap (Hartree): 0.2664
Electronic spatial extent r2 (Bohr^2): 1066.2808
Zero-point vibrational energy (Hartree): 0.123449
Internal energy at 0 K (Hartree): -437.853029
Internal energy at 298.15 K (Hartree): -437.844764
Enthalpy at 298.15 K (Hartree): -437.84382
Free energy at 298.15 K (Hartree): -437.885685
Heat capacity at 298.15 K (cal/mol K): 31.125
Atomization energy at 0 K (kcal/mol): -1604.8335597031
Atomization energy at 298.15 K (kcal/mol): -1613.8678067761
Atomization enthalpy at 298.15 K (kcal/mol): -1622.757726779
Atomization free energy at 298.15 K (kcal/mol): -1495.562907497