Molecule SMILES: CC12COCC1(O2)C#N
Rotational constants A, B, C (GHz): 2.60109, 1.62048, 1.18215
Dipole moment mu (Debye): 3.266
Isotropic polarizability alpha (Bohr^3): 69.7
HOMO energy (Hartree): -0.2778
LUMO energy (Hartree): -0.0054
HOMO-LUMO gap (Hartree): 0.2724
Electronic spatial extent r2 (Bohr^2): 1041.21
Zero-point vibrational energy (Hartree): 0.123611
Internal energy at 0 K (Hartree): -437.88439
Internal energy at 298.15 K (Hartree): -437.876258
Enthalpy at 298.15 K (Hartree): -437.875314
Free energy at 298.15 K (Hartree): -437.916972
Heat capacity at 298.15 K (cal/mol K): 30.121
Atomization energy at 0 K (kcal/mol): -1624.5128694521
Atomization energy at 298.15 K (kcal/mol): -1633.630575222
Atomization enthalpy at 298.15 K (kcal/mol): -1642.520495225
Atomization free energy at 298.15 K (kcal/mol): -1515.19578158