Molecule SMILES: O=COC(CC#N)C=O
Rotational constants A, B, C (GHz): 2.2123, 1.15797, 0.79202
Dipole moment mu (Debye): 5.3567
Isotropic polarizability alpha (Bohr^3): 64.59
HOMO energy (Hartree): -0.292
LUMO energy (Hartree): -0.0709
HOMO-LUMO gap (Hartree): 0.2211
Electronic spatial extent r2 (Bohr^2): 1336.9301
Zero-point vibrational energy (Hartree): 0.097591
Internal energy at 0 K (Hartree): -473.853223
Internal energy at 298.15 K (Hartree): -473.844003
Enthalpy at 298.15 K (Hartree): -473.843059
Free energy at 298.15 K (Hartree): -473.888628
Heat capacity at 298.15 K (cal/mol K): 30.575
Atomization energy at 0 K (kcal/mol): -1468.6220636001
Atomization energy at 298.15 K (kcal/mol): -1475.2793065811
Atomization enthalpy at 298.15 K (kcal/mol): -1482.983234574
Atomization free energy at 298.15 K (kcal/mol): -1374.191371735