Molecule SMILES: CC12OCC1C2(O)C#N
Rotational constants A, B, C (GHz): 2.71687, 1.5214, 1.22147
Dipole moment mu (Debye): 3.2578
Isotropic polarizability alpha (Bohr^3): 70.54
HOMO energy (Hartree): -0.2543
LUMO energy (Hartree): 0.0039
HOMO-LUMO gap (Hartree): 0.2582
Electronic spatial extent r2 (Bohr^2): 1037.9874
Zero-point vibrational energy (Hartree): 0.122383
Internal energy at 0 K (Hartree): -437.848695
Internal energy at 298.15 K (Hartree): -437.840144
Enthalpy at 298.15 K (Hartree): -437.8392
Free energy at 298.15 K (Hartree): -437.88146
Heat capacity at 298.15 K (cal/mol K): 31.939
Atomization energy at 0 K (kcal/mol): -1602.1139356971
Atomization energy at 298.15 K (kcal/mol): -1610.968715196
Atomization enthalpy at 298.15 K (kcal/mol): -1619.858635199
Atomization free energy at 298.15 K (kcal/mol): -1492.911681972