Molecule SMILES: CC1OC2C(C#N)C12O
Rotational constants A, B, C (GHz): 2.18596, 1.56926, 1.30839
Dipole moment mu (Debye): 3.9425
Isotropic polarizability alpha (Bohr^3): 69.63
HOMO energy (Hartree): -0.2559
LUMO energy (Hartree): 0.0226
HOMO-LUMO gap (Hartree): 0.2785
Electronic spatial extent r2 (Bohr^2): 1040.2761
Zero-point vibrational energy (Hartree): 0.122635
Internal energy at 0 K (Hartree): -437.849685
Internal energy at 298.15 K (Hartree): -437.841177
Enthalpy at 298.15 K (Hartree): -437.840233
Free energy at 298.15 K (Hartree): -437.882551
Heat capacity at 298.15 K (cal/mol K): 31.714
Atomization energy at 0 K (kcal/mol): -1602.7351696071
Atomization energy at 298.15 K (kcal/mol): -1611.616931993
Atomization enthalpy at 298.15 K (kcal/mol): -1620.506851996
Atomization free energy at 298.15 K (kcal/mol): -1493.596294291