Molecule SMILES: OCC1CCOC1C#N
Rotational constants A, B, C (GHz): 2.23774, 1.56597, 1.08563
Dipole moment mu (Debye): 3.4098
Isotropic polarizability alpha (Bohr^3): 70.65
HOMO energy (Hartree): -0.2764
LUMO energy (Hartree): 0.0073
HOMO-LUMO gap (Hartree): 0.2838
Electronic spatial extent r2 (Bohr^2): 1129.5006
Zero-point vibrational energy (Hartree): 0.148547
Internal energy at 0 K (Hartree): -439.093761
Internal energy at 298.15 K (Hartree): -439.084908
Enthalpy at 298.15 K (Hartree): -439.083964
Free energy at 298.15 K (Hartree): -439.12899
Heat capacity at 298.15 K (cal/mol K): 31.862
Atomization energy at 0 K (kcal/mol): -1755.552436377
Atomization energy at 298.15 K (kcal/mol): -1765.9948136461
Atomization enthalpy at 298.15 K (kcal/mol): -1776.070725659
Atomization free energy at 298.15 K (kcal/mol): -1634.525403056