Molecule SMILES: CC12COC1(CO2)C#N
Rotational constants A, B, C (GHz): 2.42726, 1.51154, 1.4545
Dipole moment mu (Debye): 3.1376
Isotropic polarizability alpha (Bohr^3): 69.36
HOMO energy (Hartree): -0.2701
LUMO energy (Hartree): -0.0156
HOMO-LUMO gap (Hartree): 0.2545
Electronic spatial extent r2 (Bohr^2): 999.9751
Zero-point vibrational energy (Hartree): 0.123082
Internal energy at 0 K (Hartree): -437.855692
Internal energy at 298.15 K (Hartree): -437.847528
Enthalpy at 298.15 K (Hartree): -437.846584
Free energy at 298.15 K (Hartree): -437.888426
Heat capacity at 298.15 K (cal/mol K): 30.16
Atomization energy at 0 K (kcal/mol): -1606.50461617
Atomization energy at 298.15 K (kcal/mol): -1615.602241652
Atomization enthalpy at 298.15 K (kcal/mol): -1624.492161655
Atomization free energy at 298.15 K (kcal/mol): -1497.282909666