Molecule SMILES: CC1(O)C(O)C1(O)C#N
Rotational constants A, B, C (GHz): 2.15441, 1.48672, 1.21134
Dipole moment mu (Debye): 3.0614
Isotropic polarizability alpha (Bohr^3): 67.04
HOMO energy (Hartree): -0.2599
LUMO energy (Hartree): -0.0034
HOMO-LUMO gap (Hartree): 0.2564
Electronic spatial extent r2 (Bohr^2): 1083.7789
Zero-point vibrational energy (Hartree): 0.120482
Internal energy at 0 K (Hartree): -475.003206
Internal energy at 298.15 K (Hartree): -474.993415
Enthalpy at 298.15 K (Hartree): -474.992471
Free energy at 298.15 K (Hartree): -475.037262
Heat capacity at 298.15 K (cal/mol K): 35.755
Atomization energy at 0 K (kcal/mol): -1562.3951260331
Atomization energy at 298.15 K (kcal/mol): -1570.471166863
Atomization enthalpy at 298.15 K (kcal/mol): -1579.361086866
Atomization free energy at 298.15 K (kcal/mol): -1453.746962755