Molecule SMILES: OC(CC#N)C(O)C=O
Rotational constants A, B, C (GHz): 4.53029, 0.80351, 0.76435
Dipole moment mu (Debye): 4.351
Isotropic polarizability alpha (Bohr^3): 66.38
HOMO energy (Hartree): -0.2909
LUMO energy (Hartree): -0.0585
HOMO-LUMO gap (Hartree): 0.2324
Electronic spatial extent r2 (Bohr^2): 1440.3678
Zero-point vibrational energy (Hartree): 0.12187
Internal energy at 0 K (Hartree): -475.039132
Internal energy at 298.15 K (Hartree): -475.029727
Enthalpy at 298.15 K (Hartree): -475.028783
Free energy at 298.15 K (Hartree): -475.074084
Heat capacity at 298.15 K (cal/mol K): 33.114
Atomization energy at 0 K (kcal/mol): -1584.939014367
Atomization energy at 298.15 K (kcal/mol): -1593.257273671
Atomization enthalpy at 298.15 K (kcal/mol): -1602.147193674
Atomization free energy at 298.15 K (kcal/mol): -1476.853099153