Molecule SMILES: C1C(CO1)(C=O)C#N
Rotational constants A, B, C (GHz): 2.67071, 2.05921, 1.41767
Dipole moment mu (Debye): 1.394
Isotropic polarizability alpha (Bohr^3): 59.01
HOMO energy (Hartree): -0.2817
LUMO energy (Hartree): -0.0641
HOMO-LUMO gap (Hartree): 0.2176
Electronic spatial extent r2 (Bohr^2): 859.7574
Zero-point vibrational energy (Hartree): 0.094332
Internal energy at 0 K (Hartree): -398.586616
Internal energy at 298.15 K (Hartree): -398.579029
Enthalpy at 298.15 K (Hartree): -398.578085
Free energy at 298.15 K (Hartree): -398.619328
Heat capacity at 298.15 K (cal/mol K): 25.781
Atomization energy at 0 K (kcal/mol): -1341.8476753481
Atomization energy at 298.15 K (kcal/mol): -1348.641087782
Atomization enthalpy at 298.15 K (kcal/mol): -1355.752647279
Atomization free energy at 298.15 K (kcal/mol): -1255.1102438231