Molecule SMILES: OCC(OC=O)C#N
Rotational constants A, B, C (GHz): 2.79502, 1.46087, 1.08353
Dipole moment mu (Debye): 3.9267
Isotropic polarizability alpha (Bohr^3): 56.38
HOMO energy (Hartree): -0.3034
LUMO energy (Hartree): -0.0283
HOMO-LUMO gap (Hartree): 0.2752
Electronic spatial extent r2 (Bohr^2): 1045.3608
Zero-point vibrational energy (Hartree): 0.093374
Internal energy at 0 K (Hartree): -435.751655
Internal energy at 298.15 K (Hartree): -435.743202
Enthalpy at 298.15 K (Hartree): -435.742258
Free energy at 298.15 K (Hartree): -435.785855
Heat capacity at 298.15 K (cal/mol K): 27.974
Atomization energy at 0 K (kcal/mol): -1308.7352804361
Atomization energy at 298.15 K (kcal/mol): -1314.984642567
Atomization enthalpy at 298.15 K (kcal/mol): -1322.096202064
Atomization free energy at 298.15 K (kcal/mol): -1222.675558631