Molecule SMILES: CC12OC1C(O)C2C#N
Rotational constants A, B, C (GHz): 2.18552, 1.75504, 1.18627
Dipole moment mu (Debye): 5.1647
Isotropic polarizability alpha (Bohr^3): 68.98
HOMO energy (Hartree): -0.2705
LUMO energy (Hartree): 0.0182
HOMO-LUMO gap (Hartree): 0.2887
Electronic spatial extent r2 (Bohr^2): 1053.091
Zero-point vibrational energy (Hartree): 0.122958
Internal energy at 0 K (Hartree): -437.86373
Internal energy at 298.15 K (Hartree): -437.855297
Enthalpy at 298.15 K (Hartree): -437.854353
Free energy at 298.15 K (Hartree): -437.896803
Heat capacity at 298.15 K (cal/mol K): 31.271
Atomization energy at 0 K (kcal/mol): -1611.548533512
Atomization energy at 298.15 K (kcal/mol): -1620.4773590731
Atomization enthalpy at 298.15 K (kcal/mol): -1629.367279076
Atomization free energy at 298.15 K (kcal/mol): -1502.539552559