Molecule SMILES: CC(CC#N)C(C)(C)O
Rotational constants A, B, C (GHz): 2.78614, 0.95192, 0.8685
Dipole moment mu (Debye): 4.1042
Isotropic polarizability alpha (Bohr^3): 82.54
HOMO energy (Hartree): -0.2789
LUMO energy (Hartree): 0.0389
HOMO-LUMO gap (Hartree): 0.3178
Electronic spatial extent r2 (Bohr^2): 1442.6755
Zero-point vibrational energy (Hartree): 0.191179
Internal energy at 0 K (Hartree): -404.37823
Internal energy at 298.15 K (Hartree): -404.367336
Enthalpy at 298.15 K (Hartree): -404.366392
Free energy at 298.15 K (Hartree): -404.413813
Heat capacity at 298.15 K (cal/mol K): 40.425
Atomization energy at 0 K (kcal/mol): -2070.049907033
Atomization energy at 298.15 K (kcal/mol): -2082.7663769181
Atomization enthalpy at 298.15 K (kcal/mol): -2095.214272951
Atomization free energy at 298.15 K (kcal/mol): -1922.759112026