Molecule SMILES: CC1C2C3CC(CO3)N12
Rotational constants A, B, C (GHz): 2.78456, 1.85357, 1.63767
Dipole moment mu (Debye): 0.39
Isotropic polarizability alpha (Bohr^3): 77.59
HOMO energy (Hartree): -0.2176
LUMO energy (Hartree): 0.0894
HOMO-LUMO gap (Hartree): 0.307
Electronic spatial extent r2 (Bohr^2): 933.9041
Zero-point vibrational energy (Hartree): 0.174388
Internal energy at 0 K (Hartree): -403.106242
Internal energy at 298.15 K (Hartree): -403.09936
Enthalpy at 298.15 K (Hartree): -403.098415
Free energy at 298.15 K (Hartree): -403.136995
Heat capacity at 298.15 K (cal/mol K): 29.249
Atomization energy at 0 K (kcal/mol): -1899.7176090551
Atomization energy at 298.15 K (kcal/mol): -1913.1745395601
Atomization enthalpy at 298.15 K (kcal/mol): -1924.435816074
Atomization free energy at 298.15 K (kcal/mol): -1762.7669073501