Molecule SMILES: CC1CC23CN1C2CO3
Rotational constants A, B, C (GHz): 2.8321, 1.66693, 1.45189
Dipole moment mu (Debye): 0.9328
Isotropic polarizability alpha (Bohr^3): 78.66
HOMO energy (Hartree): -0.2214
LUMO energy (Hartree): 0.0374
HOMO-LUMO gap (Hartree): 0.2589
Electronic spatial extent r2 (Bohr^2): 995.2043
Zero-point vibrational energy (Hartree): 0.172068
Internal energy at 0 K (Hartree): -403.004567
Internal energy at 298.15 K (Hartree): -402.997186
Enthalpy at 298.15 K (Hartree): -402.996242
Free energy at 298.15 K (Hartree): -403.035843
Heat capacity at 298.15 K (cal/mol K): 30.85
Atomization energy at 0 K (kcal/mol): -1835.91563148
Atomization energy at 298.15 K (kcal/mol): -1849.0594349941
Atomization enthalpy at 298.15 K (kcal/mol): -1860.321339017
Atomization free energy at 298.15 K (kcal/mol): -1699.2931169821