Molecule SMILES: CC(O)(C#N)C(O)C#N
Rotational constants A, B, C (GHz): 2.68057, 1.2542, 1.07035
Dipole moment mu (Debye): 0.7178
Isotropic polarizability alpha (Bohr^3): 65.93
HOMO energy (Hartree): -0.307
LUMO energy (Hartree): -0.0194
HOMO-LUMO gap (Hartree): 0.2875
Electronic spatial extent r2 (Bohr^2): 1128.998
Zero-point vibrational energy (Hartree): 0.109407
Internal energy at 0 K (Hartree): -453.952941
Internal energy at 298.15 K (Hartree): -453.943101
Enthalpy at 298.15 K (Hartree): -453.942157
Free energy at 298.15 K (Hartree): -453.987452
Heat capacity at 298.15 K (cal/mol K): 34.834
Atomization energy at 0 K (kcal/mol): -1518.9250675671
Atomization energy at 298.15 K (kcal/mol): -1526.0818077121
Atomization enthalpy at 298.15 K (kcal/mol): -1534.3787317101
Atomization free energy at 298.15 K (kcal/mol): -1417.195818523