Molecule SMILES: OCC1CCC(O1)C#N
Rotational constants A, B, C (GHz): 3.3433, 1.04018, 0.91554
Dipole moment mu (Debye): 3.7697
Isotropic polarizability alpha (Bohr^3): 71.67
HOMO energy (Hartree): -0.2674
LUMO energy (Hartree): 0.0134
HOMO-LUMO gap (Hartree): 0.2808
Electronic spatial extent r2 (Bohr^2): 1289.264
Zero-point vibrational energy (Hartree): 0.148418
Internal energy at 0 K (Hartree): -439.099685
Internal energy at 298.15 K (Hartree): -439.090939
Enthalpy at 298.15 K (Hartree): -439.089995
Free energy at 298.15 K (Hartree): -439.13418
Heat capacity at 298.15 K (cal/mol K): 31.755
Atomization energy at 0 K (kcal/mol): -1759.2697996931
Atomization energy at 298.15 K (kcal/mol): -1769.7793204251
Atomization enthalpy at 298.15 K (kcal/mol): -1779.855232438
Atomization free energy at 298.15 K (kcal/mol): -1637.7821747661