Molecule SMILES: O=C1CC(C#N)C11CO1
Rotational constants A, B, C (GHz): 2.64299, 1.44021, 1.05061
Dipole moment mu (Debye): 1.0391
Isotropic polarizability alpha (Bohr^3): 67.7
HOMO energy (Hartree): -0.2685
LUMO energy (Hartree): -0.0631
HOMO-LUMO gap (Hartree): 0.2054
Electronic spatial extent r2 (Bohr^2): 1087.0755
Zero-point vibrational energy (Hartree): 0.099444
Internal energy at 0 K (Hartree): -436.675529
Internal energy at 298.15 K (Hartree): -436.667585
Enthalpy at 298.15 K (Hartree): -436.666641
Free energy at 298.15 K (Hartree): -436.70859
Heat capacity at 298.15 K (cal/mol K): 28.657
Atomization energy at 0 K (kcal/mol): -1493.793332117
Atomization energy at 298.15 K (kcal/mol): -1501.251904091
Atomization enthalpy at 298.15 K (kcal/mol): -1508.955832084
Atomization free energy at 298.15 K (kcal/mol): -1398.147782828