Molecule SMILES: CC12OC(C1O)C2C#N
Rotational constants A, B, C (GHz): 2.59937, 1.35512, 1.22903
Dipole moment mu (Debye): 2.8501
Isotropic polarizability alpha (Bohr^3): 69.62
HOMO energy (Hartree): -0.2758
LUMO energy (Hartree): 0.009
HOMO-LUMO gap (Hartree): 0.2848
Electronic spatial extent r2 (Bohr^2): 1073.2883
Zero-point vibrational energy (Hartree): 0.123024
Internal energy at 0 K (Hartree): -437.835288
Internal energy at 298.15 K (Hartree): -437.827131
Enthalpy at 298.15 K (Hartree): -437.826187
Free energy at 298.15 K (Hartree): -437.867888
Heat capacity at 298.15 K (cal/mol K): 30.94
Atomization energy at 0 K (kcal/mol): -1593.7009225341
Atomization energy at 298.15 K (kcal/mol): -1602.802940579
Atomization enthalpy at 298.15 K (kcal/mol): -1611.692860582
Atomization free energy at 298.15 K (kcal/mol): -1484.3951298241