Molecule SMILES: COC(C=O)C#N
Rotational constants A, B, C (GHz): 3.47019, 2.21167, 1.43366
Dipole moment mu (Debye): 3.8157
Isotropic polarizability alpha (Bohr^3): 51.8
HOMO energy (Hartree): -0.2837
LUMO energy (Hartree): -0.0601
HOMO-LUMO gap (Hartree): 0.2236
Electronic spatial extent r2 (Bohr^2): 800.5328
Zero-point vibrational energy (Hartree): 0.087214
Internal energy at 0 K (Hartree): -360.508088
Internal energy at 298.15 K (Hartree): -360.500263
Enthalpy at 298.15 K (Hartree): -360.499319
Free energy at 298.15 K (Hartree): -360.541364
Heat capacity at 298.15 K (cal/mol K): 25.086
Atomization energy at 0 K (kcal/mol): -1196.418699544
Atomization energy at 298.15 K (kcal/mol): -1202.173584583
Atomization enthalpy at 298.15 K (kcal/mol): -1208.692775584
Atomization free energy at 298.15 K (kcal/mol): -1119.1623015