Molecule SMILES: CC1N2CC3(CO3)C12C
Rotational constants A, B, C (GHz): 2.26747, 1.65342, 1.35887
Dipole moment mu (Debye): 0.83
Isotropic polarizability alpha (Bohr^3): 79.17
HOMO energy (Hartree): -0.2338
LUMO energy (Hartree): 0.0743
HOMO-LUMO gap (Hartree): 0.3081
Electronic spatial extent r2 (Bohr^2): 1073.3503
Zero-point vibrational energy (Hartree): 0.16955
Internal energy at 0 K (Hartree): -403.087158
Internal energy at 298.15 K (Hartree): -403.078309
Enthalpy at 298.15 K (Hartree): -403.077365
Free energy at 298.15 K (Hartree): -403.12017
Heat capacity at 298.15 K (cal/mol K): 33.929
Atomization energy at 0 K (kcal/mol): -1887.742227299
Atomization energy at 298.15 K (kcal/mol): -1899.9648476011
Atomization enthalpy at 298.15 K (kcal/mol): -1911.226751624
Atomization free energy at 298.15 K (kcal/mol): -1752.209068425