Molecule SMILES: COC1(C#N)C2CC1O2
Rotational constants A, B, C (GHz): 2.42987, 1.77961, 1.2043
Dipole moment mu (Debye): 4.4331
Isotropic polarizability alpha (Bohr^3): 69.58
HOMO energy (Hartree): -0.2652
LUMO energy (Hartree): 0.0135
HOMO-LUMO gap (Hartree): 0.2787
Electronic spatial extent r2 (Bohr^2): 1025.9893
Zero-point vibrational energy (Hartree): 0.122758
Internal energy at 0 K (Hartree): -437.806164
Internal energy at 298.15 K (Hartree): -437.797986
Enthalpy at 298.15 K (Hartree): -437.797041
Free energy at 298.15 K (Hartree): -437.83905
Heat capacity at 298.15 K (cal/mol K): 30.161
Atomization energy at 0 K (kcal/mol): -1575.4253504181
Atomization energy at 298.15 K (kcal/mol): -1584.514190774
Atomization enthalpy at 298.15 K (kcal/mol): -1593.403483268
Atomization free energy at 298.15 K (kcal/mol): -1466.299025282