Molecule SMILES: COC(CCO)C#N
Rotational constants A, B, C (GHz): 3.14921, 1.14062, 0.8751
Dipole moment mu (Debye): 2.8656
Isotropic polarizability alpha (Bohr^3): 65.76
HOMO energy (Hartree): -0.2758
LUMO energy (Hartree): 0.0136
HOMO-LUMO gap (Hartree): 0.2893
Electronic spatial extent r2 (Bohr^2): 1278.8882
Zero-point vibrational energy (Hartree): 0.140159
Internal energy at 0 K (Hartree): -400.991887
Internal energy at 298.15 K (Hartree): -400.982376
Enthalpy at 298.15 K (Hartree): -400.981432
Free energy at 298.15 K (Hartree): -401.026751
Heat capacity at 298.15 K (cal/mol K): 32.274
Atomization energy at 0 K (kcal/mol): -1595.4736354591
Atomization energy at 298.15 K (kcal/mol): -1604.613931553
Atomization enthalpy at 298.15 K (kcal/mol): -1614.09747507
Atomization free energy at 298.15 K (kcal/mol): -1483.3446797581