Molecule SMILES: CC12COC1C2(C)C#N
Rotational constants A, B, C (GHz): 2.56109, 1.51955, 1.197
Dipole moment mu (Debye): 3.5143
Isotropic polarizability alpha (Bohr^3): 76.97
HOMO energy (Hartree): -0.2535
LUMO energy (Hartree): 0.0209
HOMO-LUMO gap (Hartree): 0.2744
Electronic spatial extent r2 (Bohr^2): 1085.0342
Zero-point vibrational energy (Hartree): 0.146342
Internal energy at 0 K (Hartree): -401.92568
Internal energy at 298.15 K (Hartree): -401.916819
Enthalpy at 298.15 K (Hartree): -401.915875
Free energy at 298.15 K (Hartree): -401.958781
Heat capacity at 298.15 K (cal/mol K): 33.08
Atomization energy at 0 K (kcal/mol): -1786.7559489111
Atomization energy at 298.15 K (kcal/mol): -1797.193933617
Atomization enthalpy at 298.15 K (kcal/mol): -1807.26984563
Atomization free energy at 298.15 K (kcal/mol): -1664.64960011