Molecule SMILES: CC(C)(C#N)OCCO
Rotational constants A, B, C (GHz): 2.56083, 0.94872, 0.85588
Dipole moment mu (Debye): 4.2791
Isotropic polarizability alpha (Bohr^3): 76.25
HOMO energy (Hartree): -0.2717
LUMO energy (Hartree): 0.0194
HOMO-LUMO gap (Hartree): 0.2911
Electronic spatial extent r2 (Bohr^2): 1452.669
Zero-point vibrational energy (Hartree): 0.167732
Internal energy at 0 K (Hartree): -440.286341
Internal energy at 298.15 K (Hartree): -440.275664
Enthalpy at 298.15 K (Hartree): -440.27472
Free energy at 298.15 K (Hartree): -440.322934
Heat capacity at 298.15 K (cal/mol K): 38.054
Atomization energy at 0 K (kcal/mol): -1876.0554996831
Atomization energy at 298.15 K (kcal/mol): -1887.130406024
Atomization enthalpy at 298.15 K (kcal/mol): -1898.392310047
Atomization free energy at 298.15 K (kcal/mol): -1742.513426866