Molecule SMILES: CC1OC(C#N)C(=O)O1
Rotational constants A, B, C (GHz): 2.14183, 1.72594, 1.20261
Dipole moment mu (Debye): 4.0824
Isotropic polarizability alpha (Bohr^3): 61.92
HOMO energy (Hartree): -0.3014
LUMO energy (Hartree): -0.0296
HOMO-LUMO gap (Hartree): 0.2718
Electronic spatial extent r2 (Bohr^2): 1029.3471
Zero-point vibrational energy (Hartree): 0.100219
Internal energy at 0 K (Hartree): -473.867917
Internal energy at 298.15 K (Hartree): -473.859859
Enthalpy at 298.15 K (Hartree): -473.858914
Free energy at 298.15 K (Hartree): -473.901276
Heat capacity at 298.15 K (cal/mol K): 28.564
Atomization energy at 0 K (kcal/mol): -1477.842680846
Atomization energy at 298.15 K (kcal/mol): -1485.229089285
Atomization enthalpy at 298.15 K (kcal/mol): -1492.932389769
Atomization free energy at 298.15 K (kcal/mol): -1382.128105567