Molecule SMILES: OC(C#N)C1(O)CC1O
Rotational constants A, B, C (GHz): 2.12844, 1.47173, 1.14239
Dipole moment mu (Debye): 5.3905
Isotropic polarizability alpha (Bohr^3): 65.24
HOMO energy (Hartree): -0.271
LUMO energy (Hartree): 0.0165
HOMO-LUMO gap (Hartree): 0.2875
Electronic spatial extent r2 (Bohr^2): 1109.977
Zero-point vibrational energy (Hartree): 0.121329
Internal energy at 0 K (Hartree): -474.995631
Internal energy at 298.15 K (Hartree): -474.986
Enthalpy at 298.15 K (Hartree): -474.985056
Free energy at 298.15 K (Hartree): -475.030192
Heat capacity at 298.15 K (cal/mol K): 34.76
Atomization energy at 0 K (kcal/mol): -1557.6417453581
Atomization energy at 298.15 K (kcal/mol): -1565.818187628
Atomization enthalpy at 298.15 K (kcal/mol): -1574.708107631
Atomization free energy at 298.15 K (kcal/mol): -1449.310474125