Molecule SMILES: CC(CC1(C)CO1)C#N
Rotational constants A, B, C (GHz): 2.53212, 1.09712, 0.93309
Dipole moment mu (Debye): 3.22
Isotropic polarizability alpha (Bohr^3): 78.89
HOMO energy (Hartree): -0.2739
LUMO energy (Hartree): 0.035
HOMO-LUMO gap (Hartree): 0.3089
Electronic spatial extent r2 (Bohr^2): 1354.8821
Zero-point vibrational energy (Hartree): 0.168941
Internal energy at 0 K (Hartree): -403.154305
Internal energy at 298.15 K (Hartree): -403.144386
Enthalpy at 298.15 K (Hartree): -403.143442
Free energy at 298.15 K (Hartree): -403.189413
Heat capacity at 298.15 K (cal/mol K): 36.058
Atomization energy at 0 K (kcal/mol): -1929.8775741221
Atomization energy at 298.15 K (kcal/mol): -1941.4287597941
Atomization enthalpy at 298.15 K (kcal/mol): -1952.690663817
Atomization free energy at 298.15 K (kcal/mol): -1795.6596741121