Molecule SMILES: CC(C)OC(C)(C)C#N
Rotational constants A, B, C (GHz): 2.50736, 1.00836, 0.97209
Dipole moment mu (Debye): 4.773
Isotropic polarizability alpha (Bohr^3): 83.27
HOMO energy (Hartree): -0.2666
LUMO energy (Hartree): 0.0285
HOMO-LUMO gap (Hartree): 0.2951
Electronic spatial extent r2 (Bohr^2): 1405.2774
Zero-point vibrational energy (Hartree): 0.189829
Internal energy at 0 K (Hartree): -404.366524
Internal energy at 298.15 K (Hartree): -404.355327
Enthalpy at 298.15 K (Hartree): -404.354382
Free energy at 298.15 K (Hartree): -404.403024
Heat capacity at 298.15 K (cal/mol K): 40.637
Atomization energy at 0 K (kcal/mol): -2062.7042866791
Atomization energy at 298.15 K (kcal/mol): -2075.230621337
Atomization enthalpy at 298.15 K (kcal/mol): -2087.677889861
Atomization free energy at 298.15 K (kcal/mol): -1915.988917425