Molecule SMILES: OC1CCCOC1C#N
Rotational constants A, B, C (GHz): 2.0265, 1.71868, 1.221
Dipole moment mu (Debye): 3.9291
Isotropic polarizability alpha (Bohr^3): 71.29
HOMO energy (Hartree): -0.2698
LUMO energy (Hartree): 0.0162
HOMO-LUMO gap (Hartree): 0.2861
Electronic spatial extent r2 (Bohr^2): 1077.0693
Zero-point vibrational energy (Hartree): 0.148874
Internal energy at 0 K (Hartree): -439.100442
Internal energy at 298.15 K (Hartree): -439.09207
Enthalpy at 298.15 K (Hartree): -439.091125
Free energy at 298.15 K (Hartree): -439.13326
Heat capacity at 298.15 K (cal/mol K): 31.739
Atomization energy at 0 K (kcal/mol): -1759.7448240061
Atomization energy at 298.15 K (kcal/mol): -1770.4890331041
Atomization enthalpy at 298.15 K (kcal/mol): -1780.564317608
Atomization free energy at 298.15 K (kcal/mol): -1637.204866486