Molecule SMILES: c1cc(=O)occ1C#N
Rotational constants A, B, C (GHz): 5.65513, 1.03768, 0.87679
Dipole moment mu (Debye): 1.0497
Isotropic polarizability alpha (Bohr^3): 72.28
HOMO energy (Hartree): -0.2641
LUMO energy (Hartree): -0.0889
HOMO-LUMO gap (Hartree): 0.1752
Electronic spatial extent r2 (Bohr^2): 1185.1583
Zero-point vibrational energy (Hartree): 0.078825
Internal energy at 0 K (Hartree): -435.556536
Internal energy at 298.15 K (Hartree): -435.54954
Enthalpy at 298.15 K (Hartree): -435.548596
Free energy at 298.15 K (Hartree): -435.588325
Heat capacity at 298.15 K (cal/mol K): 25.734
Atomization energy at 0 K (kcal/mol): -1419.4667735941
Atomization energy at 298.15 K (kcal/mol): -1425.743118612
Atomization enthalpy at 298.15 K (kcal/mol): -1432.261054595
Atomization free energy at 298.15 K (kcal/mol): -1336.393994629