Molecule SMILES: O=C1CCC11OC1C#N
Rotational constants A, B, C (GHz): 2.82623, 1.37145, 1.09078
Dipole moment mu (Debye): 5.7947
Isotropic polarizability alpha (Bohr^3): 68.33
HOMO energy (Hartree): -0.2657
LUMO energy (Hartree): -0.064
HOMO-LUMO gap (Hartree): 0.2017
Electronic spatial extent r2 (Bohr^2): 1090.3566
Zero-point vibrational energy (Hartree): 0.099109
Internal energy at 0 K (Hartree): -436.671717
Internal energy at 298.15 K (Hartree): -436.663698
Enthalpy at 298.15 K (Hartree): -436.662754
Free energy at 298.15 K (Hartree): -436.70494
Heat capacity at 298.15 K (cal/mol K): 28.766
Atomization energy at 0 K (kcal/mol): -1491.4012678091
Atomization energy at 298.15 K (kcal/mol): -1498.8127766081
Atomization enthalpy at 298.15 K (kcal/mol): -1506.516704601
Atomization free energy at 298.15 K (kcal/mol): -1395.857374978