Molecule SMILES: C(C=O)OCC#N
Rotational constants A, B, C (GHz): 15.68468, 0.95707, 0.91237
Dipole moment mu (Debye): 2.8547
Isotropic polarizability alpha (Bohr^3): 52.47
HOMO energy (Hartree): -0.2744
LUMO energy (Hartree): -0.0445
HOMO-LUMO gap (Hartree): 0.2299
Electronic spatial extent r2 (Bohr^2): 1136.8354
Zero-point vibrational energy (Hartree): 0.087246
Internal energy at 0 K (Hartree): -360.508895
Internal energy at 298.15 K (Hartree): -360.501149
Enthalpy at 298.15 K (Hartree): -360.500205
Free energy at 298.15 K (Hartree): -360.542098
Heat capacity at 298.15 K (cal/mol K): 24.416
Atomization energy at 0 K (kcal/mol): -1196.925099307
Atomization energy at 298.15 K (kcal/mol): -1202.729557557
Atomization enthalpy at 298.15 K (kcal/mol): -1209.248748558
Atomization free energy at 298.15 K (kcal/mol): -1119.6228931061