Molecule SMILES: OC(CC#N)C(=O)C=O
Rotational constants A, B, C (GHz): 2.66473, 1.08776, 0.81853
Dipole moment mu (Debye): 4.8085
Isotropic polarizability alpha (Bohr^3): 64.17
HOMO energy (Hartree): -0.289
LUMO energy (Hartree): -0.1313
HOMO-LUMO gap (Hartree): 0.1578
Electronic spatial extent r2 (Bohr^2): 1303.8413
Zero-point vibrational energy (Hartree): 0.097697
Internal energy at 0 K (Hartree): -473.843357
Internal energy at 298.15 K (Hartree): -473.83404
Enthalpy at 298.15 K (Hartree): -473.833096
Free energy at 298.15 K (Hartree): -473.878582
Heat capacity at 298.15 K (cal/mol K): 31.563
Atomization energy at 0 K (kcal/mol): -1462.4310598061
Atomization energy at 298.15 K (kcal/mol): -1469.0274344141
Atomization enthalpy at 298.15 K (kcal/mol): -1476.7313624071
Atomization free energy at 298.15 K (kcal/mol): -1367.887416321