Molecule SMILES: C(COCCO)C#N
Rotational constants A, B, C (GHz): 8.12955, 0.6805, 0.6519
Dipole moment mu (Debye): 2.5829
Isotropic polarizability alpha (Bohr^3): 66.49
HOMO energy (Hartree): -0.2742
LUMO energy (Hartree): 0.0272
HOMO-LUMO gap (Hartree): 0.3014
Electronic spatial extent r2 (Bohr^2): 1639.3467
Zero-point vibrational energy (Hartree): 0.140966
Internal energy at 0 K (Hartree): -400.999494
Internal energy at 298.15 K (Hartree): -400.990275
Enthalpy at 298.15 K (Hartree): -400.989331
Free energy at 298.15 K (Hartree): -401.034744
Heat capacity at 298.15 K (cal/mol K): 31.123
Atomization energy at 0 K (kcal/mol): -1600.2470964221
Atomization energy at 298.15 K (kcal/mol): -1609.570625144
Atomization enthalpy at 298.15 K (kcal/mol): -1619.054168661
Atomization free energy at 298.15 K (kcal/mol): -1488.360359195