Molecule SMILES: OCC1(CCOC1)C#N
Rotational constants A, B, C (GHz): 2.35877, 1.39278, 1.12279
Dipole moment mu (Debye): 2.7091
Isotropic polarizability alpha (Bohr^3): 71.66
HOMO energy (Hartree): -0.2751
LUMO energy (Hartree): 0.0242
HOMO-LUMO gap (Hartree): 0.2993
Electronic spatial extent r2 (Bohr^2): 1139.295
Zero-point vibrational energy (Hartree): 0.148553
Internal energy at 0 K (Hartree): -439.097839
Internal energy at 298.15 K (Hartree): -439.089091
Enthalpy at 298.15 K (Hartree): -439.088147
Free energy at 298.15 K (Hartree): -439.131688
Heat capacity at 298.15 K (cal/mol K): 32.03
Atomization energy at 0 K (kcal/mol): -1758.1114180791
Atomization energy at 298.15 K (kcal/mol): -1768.6196837931
Atomization enthalpy at 298.15 K (kcal/mol): -1778.695595806
Atomization free energy at 298.15 K (kcal/mol): -1636.218422338