Molecule SMILES: CC(C)(C)C(CO)C#N
Rotational constants A, B, C (GHz): 2.0463, 1.28232, 0.97647
Dipole moment mu (Debye): 3.3991
Isotropic polarizability alpha (Bohr^3): 81.91
HOMO energy (Hartree): -0.2793
LUMO energy (Hartree): 0.0288
HOMO-LUMO gap (Hartree): 0.3081
Electronic spatial extent r2 (Bohr^2): 1327.2377
Zero-point vibrational energy (Hartree): 0.191612
Internal energy at 0 K (Hartree): -404.370647
Internal energy at 298.15 K (Hartree): -404.359737
Enthalpy at 298.15 K (Hartree): -404.358793
Free energy at 298.15 K (Hartree): -404.40623
Heat capacity at 298.15 K (cal/mol K): 40.184
Atomization energy at 0 K (kcal/mol): -2065.2915062861
Atomization energy at 298.15 K (kcal/mol): -2077.9979360271
Atomization enthalpy at 298.15 K (kcal/mol): -2090.44583206
Atomization free energy at 298.15 K (kcal/mol): -1918.0007112791