Molecule SMILES: CC(C)(C#N)C1(C)CO1
Rotational constants A, B, C (GHz): 2.11722, 1.58381, 1.23331
Dipole moment mu (Debye): 4.479
Isotropic polarizability alpha (Bohr^3): 78.15
HOMO energy (Hartree): -0.2756
LUMO energy (Hartree): 0.0374
HOMO-LUMO gap (Hartree): 0.3129
Electronic spatial extent r2 (Bohr^2): 1127.4095
Zero-point vibrational energy (Hartree): 0.16807
Internal energy at 0 K (Hartree): -403.151562
Internal energy at 298.15 K (Hartree): -403.141536
Enthalpy at 298.15 K (Hartree): -403.140592
Free energy at 298.15 K (Hartree): -403.186051
Heat capacity at 298.15 K (cal/mol K): 37.251
Atomization energy at 0 K (kcal/mol): -1928.1563169351
Atomization energy at 298.15 K (kcal/mol): -1939.640359144
Atomization enthalpy at 298.15 K (kcal/mol): -1950.902263167
Atomization free energy at 298.15 K (kcal/mol): -1793.5499888541