Molecule SMILES: OC(C#N)C(O)C1CO1
Rotational constants A, B, C (GHz): 2.63874, 1.18189, 0.89927
Dipole moment mu (Debye): 4.2415
Isotropic polarizability alpha (Bohr^3): 65.08
HOMO energy (Hartree): -0.2846
LUMO energy (Hartree): 0.0074
HOMO-LUMO gap (Hartree): 0.2921
Electronic spatial extent r2 (Bohr^2): 1251.5408
Zero-point vibrational energy (Hartree): 0.123027
Internal energy at 0 K (Hartree): -474.996949
Internal energy at 298.15 K (Hartree): -474.988129
Enthalpy at 298.15 K (Hartree): -474.987185
Free energy at 298.15 K (Hartree): -475.030966
Heat capacity at 298.15 K (cal/mol K): 32.038
Atomization energy at 0 K (kcal/mol): -1558.46880222
Atomization energy at 298.15 K (kcal/mol): -1567.1541542891
Atomization enthalpy at 298.15 K (kcal/mol): -1576.044074292
Atomization free energy at 298.15 K (kcal/mol): -1449.796166091