Molecule SMILES: CCOCC(C)C#N
Rotational constants A, B, C (GHz): 5.38957, 0.85643, 0.7709
Dipole moment mu (Debye): 3.9682
Isotropic polarizability alpha (Bohr^3): 73.51
HOMO energy (Hartree): -0.2709
LUMO energy (Hartree): 0.0369
HOMO-LUMO gap (Hartree): 0.3079
Electronic spatial extent r2 (Bohr^2): 1479.1196
Zero-point vibrational energy (Hartree): 0.163523
Internal energy at 0 K (Hartree): -365.079495
Internal energy at 298.15 K (Hartree): -365.069729
Enthalpy at 298.15 K (Hartree): -365.068785
Free energy at 298.15 K (Hartree): -365.114809
Heat capacity at 298.15 K (cal/mol K): 33.468
Atomization energy at 0 K (kcal/mol): -1786.7816767801
Atomization energy at 298.15 K (kcal/mol): -1797.539691076
Atomization enthalpy at 298.15 K (kcal/mol): -1808.209226603
Atomization free energy at 298.15 K (kcal/mol): -1661.820162029