Molecule SMILES: OC1C2CC3(CN3)C1O2
Rotational constants A, B, C (GHz): 2.64319, 1.76953, 1.42426
Dipole moment mu (Debye): 2.1242
Isotropic polarizability alpha (Bohr^3): 70.31
HOMO energy (Hartree): -0.2464
LUMO energy (Hartree): 0.0642
HOMO-LUMO gap (Hartree): 0.3106
Electronic spatial extent r2 (Bohr^2): 961.2262
Zero-point vibrational energy (Hartree): 0.149482
Internal energy at 0 K (Hartree): -439.027399
Internal energy at 298.15 K (Hartree): -439.020128
Enthalpy at 298.15 K (Hartree): -439.019184
Free energy at 298.15 K (Hartree): -439.058819
Heat capacity at 298.15 K (cal/mol K): 29.566
Atomization energy at 0 K (kcal/mol): -1713.9096841191
Atomization energy at 298.15 K (kcal/mol): -1725.344780626
Atomization enthalpy at 298.15 K (kcal/mol): -1735.420692639
Atomization free energy at 298.15 K (kcal/mol): -1590.4924690171