Molecule SMILES: COCC(=O)C(=O)C#N
Rotational constants A, B, C (GHz): 4.48149, 0.81535, 0.69585
Dipole moment mu (Debye): 4.5926
Isotropic polarizability alpha (Bohr^3): 65.9
HOMO energy (Hartree): -0.2839
LUMO energy (Hartree): -0.1359
HOMO-LUMO gap (Hartree): 0.148
Electronic spatial extent r2 (Bohr^2): 1524.1336
Zero-point vibrational energy (Hartree): 0.096857
Internal energy at 0 K (Hartree): -473.82284
Internal energy at 298.15 K (Hartree): -473.813146
Enthalpy at 298.15 K (Hartree): -473.812202
Free energy at 298.15 K (Hartree): -473.858849
Heat capacity at 298.15 K (cal/mol K): 31.655
Atomization energy at 0 K (kcal/mol): -1449.5564576531
Atomization energy at 298.15 K (kcal/mol): -1455.916261368
Atomization enthalpy at 298.15 K (kcal/mol): -1463.620189361
Atomization free energy at 298.15 K (kcal/mol): -1355.504781224