Molecule SMILES: CC(C)(C)C(O)CC#N
Rotational constants A, B, C (GHz): 2.89692, 0.94288, 0.86559
Dipole moment mu (Debye): 5.0198
Isotropic polarizability alpha (Bohr^3): 82.71
HOMO energy (Hartree): -0.2822
LUMO energy (Hartree): 0.0313
HOMO-LUMO gap (Hartree): 0.3134
Electronic spatial extent r2 (Bohr^2): 1449.5462
Zero-point vibrational energy (Hartree): 0.191118
Internal energy at 0 K (Hartree): -404.372266
Internal energy at 298.15 K (Hartree): -404.361326
Enthalpy at 298.15 K (Hartree): -404.360381
Free energy at 298.15 K (Hartree): -404.408021
Heat capacity at 298.15 K (cal/mol K): 40.434
Atomization energy at 0 K (kcal/mol): -2066.3074433571
Atomization energy at 298.15 K (kcal/mol): -2078.9950478281
Atomization enthalpy at 298.15 K (kcal/mol): -2091.442316352
Atomization free energy at 298.15 K (kcal/mol): -1919.1245798981