Molecule SMILES: C1C(COCO1)(C#N)O
Rotational constants A, B, C (GHz): 2.41138, 1.46065, 1.37307
Dipole moment mu (Debye): 3.8653
Isotropic polarizability alpha (Bohr^3): 64.59
HOMO energy (Hartree): -0.2767
LUMO energy (Hartree): 0.0038
HOMO-LUMO gap (Hartree): 0.2805
Electronic spatial extent r2 (Bohr^2): 1018.2015
Zero-point vibrational energy (Hartree): 0.124703
Internal energy at 0 K (Hartree): -475.021897
Internal energy at 298.15 K (Hartree): -475.013776
Enthalpy at 298.15 K (Hartree): -475.012832
Free energy at 298.15 K (Hartree): -475.054439
Heat capacity at 298.15 K (cal/mol K): 30.359
Atomization energy at 0 K (kcal/mol): -1574.1238967521
Atomization energy at 298.15 K (kcal/mol): -1583.247877612
Atomization enthalpy at 298.15 K (kcal/mol): -1592.137797615
Atomization free energy at 298.15 K (kcal/mol): -1464.525684848