Molecule SMILES: CC12COC1C(O2)C#N
Rotational constants A, B, C (GHz): 3.08476, 1.34259, 1.1119
Dipole moment mu (Debye): 3.7588
Isotropic polarizability alpha (Bohr^3): 69.19
HOMO energy (Hartree): -0.2739
LUMO energy (Hartree): -0.0033
HOMO-LUMO gap (Hartree): 0.2706
Electronic spatial extent r2 (Bohr^2): 1095.838
Zero-point vibrational energy (Hartree): 0.123305
Internal energy at 0 K (Hartree): -437.853809
Internal energy at 298.15 K (Hartree): -437.845746
Enthalpy at 298.15 K (Hartree): -437.844801
Free energy at 298.15 K (Hartree): -437.886666
Heat capacity at 298.15 K (cal/mol K): 29.74
Atomization energy at 0 K (kcal/mol): -1605.3230167231
Atomization energy at 298.15 K (kcal/mol): -1614.4840206141
Atomization enthalpy at 298.15 K (kcal/mol): -1623.373313108
Atomization free energy at 298.15 K (kcal/mol): -1496.178493826