Molecule SMILES: CC1(O)C2CN3CC1C23
Rotational constants A, B, C (GHz): 2.8905, 1.58348, 1.57833
Dipole moment mu (Debye): 1.9389
Isotropic polarizability alpha (Bohr^3): 77.37
HOMO energy (Hartree): -0.2075
LUMO energy (Hartree): 0.0694
HOMO-LUMO gap (Hartree): 0.2769
Electronic spatial extent r2 (Bohr^2): 976.2882
Zero-point vibrational energy (Hartree): 0.17174
Internal energy at 0 K (Hartree): -403.083755
Internal energy at 298.15 K (Hartree): -403.076099
Enthalpy at 298.15 K (Hartree): -403.075155
Free energy at 298.15 K (Hartree): -403.11517
Heat capacity at 298.15 K (cal/mol K): 31.665
Atomization energy at 0 K (kcal/mol): -1885.606814172
Atomization energy at 298.15 K (kcal/mol): -1898.578052711
Atomization enthalpy at 298.15 K (kcal/mol): -1909.839956734
Atomization free energy at 298.15 K (kcal/mol): -1749.071523425