Molecule SMILES: CCOCC1(CN1)C#N
Rotational constants A, B, C (GHz): 2.16708, 1.32497, 1.03843
Dipole moment mu (Debye): 3.78
Isotropic polarizability alpha (Bohr^3): 76.64
HOMO energy (Hartree): -0.274
LUMO energy (Hartree): 0.0129
HOMO-LUMO gap (Hartree): 0.2869
Electronic spatial extent r2 (Bohr^2): 1238.0264
Zero-point vibrational energy (Hartree): 0.158457
Internal energy at 0 K (Hartree): -419.178079
Internal energy at 298.15 K (Hartree): -419.168445
Enthalpy at 298.15 K (Hartree): -419.167501
Free energy at 298.15 K (Hartree): -419.213927
Heat capacity at 298.15 K (cal/mol K): 34.279
Atomization energy at 0 K (kcal/mol): -1796.1918017441
Atomization energy at 298.15 K (kcal/mol): -1807.032647228
Atomization enthalpy at 298.15 K (kcal/mol): -1817.701555246
Atomization free energy at 298.15 K (kcal/mol): -1668.8156323611