Molecule SMILES: OC(C#N)C1CCOC1
Rotational constants A, B, C (GHz): 2.94182, 1.17232, 0.93071
Dipole moment mu (Debye): 3.8903
Isotropic polarizability alpha (Bohr^3): 71.78
HOMO energy (Hartree): -0.2657
LUMO energy (Hartree): 0.009
HOMO-LUMO gap (Hartree): 0.2747
Electronic spatial extent r2 (Bohr^2): 1247.9754
Zero-point vibrational energy (Hartree): 0.148413
Internal energy at 0 K (Hartree): -439.093847
Internal energy at 298.15 K (Hartree): -439.085032
Enthalpy at 298.15 K (Hartree): -439.084088
Free energy at 298.15 K (Hartree): -439.128325
Heat capacity at 298.15 K (cal/mol K): 31.773
Atomization energy at 0 K (kcal/mol): -1755.606402151
Atomization energy at 298.15 K (kcal/mol): -1766.0726247621
Atomization enthalpy at 298.15 K (kcal/mol): -1776.148536775
Atomization free energy at 298.15 K (kcal/mol): -1634.1081095711