Molecule SMILES: OC(CC(O)C#N)C=O
Rotational constants A, B, C (GHz): 3.93077, 0.80784, 0.70642
Dipole moment mu (Debye): 4.6828
Isotropic polarizability alpha (Bohr^3): 67.05
HOMO energy (Hartree): -0.2883
LUMO energy (Hartree): -0.0653
HOMO-LUMO gap (Hartree): 0.2231
Electronic spatial extent r2 (Bohr^2): 1499.8663
Zero-point vibrational energy (Hartree): 0.121905
Internal energy at 0 K (Hartree): -475.033761
Internal energy at 298.15 K (Hartree): -475.024468
Enthalpy at 298.15 K (Hartree): -475.023524
Free energy at 298.15 K (Hartree): -475.068557
Heat capacity at 298.15 K (cal/mol K): 33.038
Atomization energy at 0 K (kcal/mol): -1581.5686635281
Atomization energy at 298.15 K (kcal/mol): -1589.95720384
Atomization enthalpy at 298.15 K (kcal/mol): -1598.8471238431
Atomization free energy at 298.15 K (kcal/mol): -1473.38485691