Molecule SMILES: C(COC=O)C(=O)C#N
Rotational constants A, B, C (GHz): 5.21352, 0.59576, 0.55058
Dipole moment mu (Debye): 1.3299
Isotropic polarizability alpha (Bohr^3): 65.62
HOMO energy (Hartree): -0.2952
LUMO energy (Hartree): -0.1036
HOMO-LUMO gap (Hartree): 0.1916
Electronic spatial extent r2 (Bohr^2): 1832.1171
Zero-point vibrational energy (Hartree): 0.097871
Internal energy at 0 K (Hartree): -473.856491
Internal energy at 298.15 K (Hartree): -473.847049
Enthalpy at 298.15 K (Hartree): -473.846105
Free energy at 298.15 K (Hartree): -473.893211
Heat capacity at 298.15 K (cal/mol K): 30.615
Atomization energy at 0 K (kcal/mol): -1470.6727630121
Atomization energy at 298.15 K (kcal/mol): -1477.1906989951
Atomization enthalpy at 298.15 K (kcal/mol): -1484.8946269881
Atomization free energy at 298.15 K (kcal/mol): -1377.067245482