Molecule SMILES: CC1(O)C(O)C1C#N
Rotational constants A, B, C (GHz): 2.90332, 1.6951, 1.47851
Dipole moment mu (Debye): 3.9152
Isotropic polarizability alpha (Bohr^3): 62.52
HOMO energy (Hartree): -0.2735
LUMO energy (Hartree): 0.0214
HOMO-LUMO gap (Hartree): 0.2949
Electronic spatial extent r2 (Bohr^2): 904.12
Zero-point vibrational energy (Hartree): 0.116293
Internal energy at 0 K (Hartree): -399.793395
Internal energy at 298.15 K (Hartree): -399.784757
Enthalpy at 298.15 K (Hartree): -399.783813
Free energy at 298.15 K (Hartree): -399.826089
Heat capacity at 298.15 K (cal/mol K): 31.296
Atomization energy at 0 K (kcal/mol): -1471.260738945
Atomization energy at 298.15 K (kcal/mol): -1479.171744908
Atomization enthalpy at 298.15 K (kcal/mol): -1487.469296415
Atomization free energy at 298.15 K (kcal/mol): -1371.141050486