Molecule SMILES: OC1C(O)C1C(=O)C#N
Rotational constants A, B, C (GHz): 3.11052, 1.11642, 1.07031
Dipole moment mu (Debye): 3.0168
Isotropic polarizability alpha (Bohr^3): 67.58
HOMO energy (Hartree): -0.2704
LUMO energy (Hartree): -0.1002
HOMO-LUMO gap (Hartree): 0.1702
Electronic spatial extent r2 (Bohr^2): 1139.0968
Zero-point vibrational energy (Hartree): 0.098685
Internal energy at 0 K (Hartree): -473.814737
Internal energy at 298.15 K (Hartree): -473.806151
Enthalpy at 298.15 K (Hartree): -473.805207
Free energy at 298.15 K (Hartree): -473.848316
Heat capacity at 298.15 K (cal/mol K): 31.112
Atomization energy at 0 K (kcal/mol): -1444.4717522261
Atomization energy at 298.15 K (kcal/mol): -1451.526835913
Atomization enthalpy at 298.15 K (kcal/mol): -1459.230763906
Atomization free energy at 298.15 K (kcal/mol): -1348.895228927