Molecule SMILES: CC1(C)OC2C(C#N)C12
Rotational constants A, B, C (GHz): 3.06749, 1.39318, 1.16046
Dipole moment mu (Debye): 4.823
Isotropic polarizability alpha (Bohr^3): 76.36
HOMO energy (Hartree): -0.2565
LUMO energy (Hartree): 0.0261
HOMO-LUMO gap (Hartree): 0.2826
Electronic spatial extent r2 (Bohr^2): 1098.5633
Zero-point vibrational energy (Hartree): 0.146117
Internal energy at 0 K (Hartree): -401.928321
Internal energy at 298.15 K (Hartree): -401.919695
Enthalpy at 298.15 K (Hartree): -401.918751
Free energy at 298.15 K (Hartree): -401.961192
Heat capacity at 298.15 K (cal/mol K): 32.862
Atomization energy at 0 K (kcal/mol): -1788.41320018
Atomization energy at 298.15 K (kcal/mol): -1798.998649501
Atomization enthalpy at 298.15 K (kcal/mol): -1809.074561514
Atomization free energy at 298.15 K (kcal/mol): -1666.162524309