Molecule SMILES: O=C1CN2CC3(CO3)C12
Rotational constants A, B, C (GHz): 2.93144, 1.55933, 1.18512
Dipole moment mu (Debye): 2.8192
Isotropic polarizability alpha (Bohr^3): 69.53
HOMO energy (Hartree): -0.2458
LUMO energy (Hartree): -0.0362
HOMO-LUMO gap (Hartree): 0.2096
Electronic spatial extent r2 (Bohr^2): 1030.2947
Zero-point vibrational energy (Hartree): 0.123395
Internal energy at 0 K (Hartree): -437.82274
Internal energy at 298.15 K (Hartree): -437.815326
Enthalpy at 298.15 K (Hartree): -437.814382
Free energy at 298.15 K (Hartree): -437.855142
Heat capacity at 298.15 K (cal/mol K): 28.254
Atomization energy at 0 K (kcal/mol): -1585.8269396021
Atomization energy at 298.15 K (kcal/mol): -1595.395196834
Atomization enthalpy at 298.15 K (kcal/mol): -1604.285116837
Atomization free energy at 298.15 K (kcal/mol): -1476.39690011