Molecule SMILES: CCOCC(C)(C)C#N
Rotational constants A, B, C (GHz): 3.34734, 0.77997, 0.7437
Dipole moment mu (Debye): 3.9773
Isotropic polarizability alpha (Bohr^3): 84
HOMO energy (Hartree): -0.2699
LUMO energy (Hartree): 0.0373
HOMO-LUMO gap (Hartree): 0.3072
Electronic spatial extent r2 (Bohr^2): 1653.0199
Zero-point vibrational energy (Hartree): 0.191209
Internal energy at 0 K (Hartree): -404.369442
Internal energy at 298.15 K (Hartree): -404.358288
Enthalpy at 298.15 K (Hartree): -404.357343
Free energy at 298.15 K (Hartree): -404.406059
Heat capacity at 298.15 K (cal/mol K): 39.428
Atomization energy at 0 K (kcal/mol): -2064.5353579411
Atomization energy at 298.15 K (kcal/mol): -2077.0886754861
Atomization enthalpy at 298.15 K (kcal/mol): -2089.53594401
Atomization free energy at 298.15 K (kcal/mol): -1917.8934072401