Molecule SMILES: OC(CC=O)C#N
Rotational constants A, B, C (GHz): 6.83202, 1.37856, 1.2231
Dipole moment mu (Debye): 1.3957
Isotropic polarizability alpha (Bohr^3): 51.86
HOMO energy (Hartree): -0.2734
LUMO energy (Hartree): -0.0442
HOMO-LUMO gap (Hartree): 0.2293
Electronic spatial extent r2 (Bohr^2): 895.0568
Zero-point vibrational energy (Hartree): 0.087782
Internal energy at 0 K (Hartree): -360.52294
Internal energy at 298.15 K (Hartree): -360.515346
Enthalpy at 298.15 K (Hartree): -360.514402
Free energy at 298.15 K (Hartree): -360.555317
Heat capacity at 298.15 K (cal/mol K): 25.28
Atomization energy at 0 K (kcal/mol): -1205.7384632121
Atomization energy at 298.15 K (kcal/mol): -1211.63830283
Atomization enthalpy at 298.15 K (kcal/mol): -1218.157493831
Atomization free energy at 298.15 K (kcal/mol): -1127.917934577