Molecule SMILES: OCC(O)(C=O)C#N
Rotational constants A, B, C (GHz): 2.46516, 1.83858, 1.47882
Dipole moment mu (Debye): 3.3341
Isotropic polarizability alpha (Bohr^3): 54.9
HOMO energy (Hartree): -0.2842
LUMO energy (Hartree): -0.0611
HOMO-LUMO gap (Hartree): 0.2231
Electronic spatial extent r2 (Bohr^2): 885.3737
Zero-point vibrational energy (Hartree): 0.092522
Internal energy at 0 K (Hartree): -435.737388
Internal energy at 298.15 K (Hartree): -435.728829
Enthalpy at 298.15 K (Hartree): -435.727885
Free energy at 298.15 K (Hartree): -435.771053
Heat capacity at 298.15 K (cal/mol K): 29.378
Atomization energy at 0 K (kcal/mol): -1299.7826095331
Atomization energy at 298.15 K (kcal/mol): -1305.96545571
Atomization enthalpy at 298.15 K (kcal/mol): -1313.077015207
Atomization free energy at 298.15 K (kcal/mol): -1213.387170413