Molecule SMILES: CC12OC(=O)C1C2C#N
Rotational constants A, B, C (GHz): 2.10151, 1.78859, 1.18252
Dipole moment mu (Debye): 6.466
Isotropic polarizability alpha (Bohr^3): 67.16
HOMO energy (Hartree): -0.2959
LUMO energy (Hartree): -0.0294
HOMO-LUMO gap (Hartree): 0.2666
Electronic spatial extent r2 (Bohr^2): 1036.712
Zero-point vibrational energy (Hartree): 0.099809
Internal energy at 0 K (Hartree): -436.696962
Internal energy at 298.15 K (Hartree): -436.689074
Enthalpy at 298.15 K (Hartree): -436.688129
Free energy at 298.15 K (Hartree): -436.72957
Heat capacity at 298.15 K (cal/mol K): 28.843
Atomization energy at 0 K (kcal/mol): -1507.2427325141
Atomization energy at 298.15 K (kcal/mol): -1514.736444992
Atomization enthalpy at 298.15 K (kcal/mol): -1522.439745476
Atomization free energy at 298.15 K (kcal/mol): -1411.312921648