Molecule SMILES: CC12OC1(CC2=O)C#N
Rotational constants A, B, C (GHz): 2.99269, 1.35296, 1.10658
Dipole moment mu (Debye): 1.4066
Isotropic polarizability alpha (Bohr^3): 68.7
HOMO energy (Hartree): -0.2679
LUMO energy (Hartree): -0.0558
HOMO-LUMO gap (Hartree): 0.2121
Electronic spatial extent r2 (Bohr^2): 1074.0392
Zero-point vibrational energy (Hartree): 0.098466
Internal energy at 0 K (Hartree): -436.676579
Internal energy at 298.15 K (Hartree): -436.668319
Enthalpy at 298.15 K (Hartree): -436.667375
Free energy at 298.15 K (Hartree): -436.709627
Heat capacity at 298.15 K (cal/mol K): 29.842
Atomization energy at 0 K (kcal/mol): -1494.4522165671
Atomization energy at 298.15 K (kcal/mol): -1501.712495697
Atomization enthalpy at 298.15 K (kcal/mol): -1509.41642369
Atomization free energy at 298.15 K (kcal/mol): -1398.798509661