Molecule SMILES: OC12CC1(O)C1(CN1)C2
Rotational constants A, B, C (GHz): 2.78939, 1.4467, 1.23231
Dipole moment mu (Debye): 1.5869
Isotropic polarizability alpha (Bohr^3): 72.66
HOMO energy (Hartree): -0.2311
LUMO energy (Hartree): 0.0535
HOMO-LUMO gap (Hartree): 0.2847
Electronic spatial extent r2 (Bohr^2): 1067.7478
Zero-point vibrational energy (Hartree): 0.146486
Internal energy at 0 K (Hartree): -439.01315
Internal energy at 298.15 K (Hartree): -439.004562
Enthalpy at 298.15 K (Hartree): -439.003618
Free energy at 298.15 K (Hartree): -439.045839
Heat capacity at 298.15 K (cal/mol K): 33.408
Atomization energy at 0 K (kcal/mol): -1704.9683083781
Atomization energy at 298.15 K (kcal/mol): -1715.5769755321
Atomization enthalpy at 298.15 K (kcal/mol): -1725.652887545
Atomization free energy at 298.15 K (kcal/mol): -1582.347402197