Molecule SMILES: OC1C(O)C1(O)CC#N
Rotational constants A, B, C (GHz): 2.73204, 1.13017, 1.07735
Dipole moment mu (Debye): 3.0889
Isotropic polarizability alpha (Bohr^3): 64.16
HOMO energy (Hartree): -0.2668
LUMO energy (Hartree): 0.02
HOMO-LUMO gap (Hartree): 0.2868
Electronic spatial extent r2 (Bohr^2): 1171.2335
Zero-point vibrational energy (Hartree): 0.122637
Internal energy at 0 K (Hartree): -475.005116
Internal energy at 298.15 K (Hartree): -474.996196
Enthalpy at 298.15 K (Hartree): -474.995251
Free energy at 298.15 K (Hartree): -475.038879
Heat capacity at 298.15 K (cal/mol K): 33.149
Atomization energy at 0 K (kcal/mol): -1563.5936682231
Atomization energy at 298.15 K (kcal/mol): -1572.216269392
Atomization enthalpy at 298.15 K (kcal/mol): -1581.105561886
Atomization free energy at 298.15 K (kcal/mol): -1454.761644808