Molecule SMILES: C1C2C3CC(CCO3)N12
Rotational constants A, B, C (GHz): 2.58863, 1.92191, 1.79131
Dipole moment mu (Debye): 1.2046
Isotropic polarizability alpha (Bohr^3): 76.47
HOMO energy (Hartree): -0.2233
LUMO energy (Hartree): 0.0819
HOMO-LUMO gap (Hartree): 0.3052
Electronic spatial extent r2 (Bohr^2): 904.1837
Zero-point vibrational energy (Hartree): 0.175386
Internal energy at 0 K (Hartree): -403.119162
Internal energy at 298.15 K (Hartree): -403.11263
Enthalpy at 298.15 K (Hartree): -403.111686
Free energy at 298.15 K (Hartree): -403.149575
Heat capacity at 298.15 K (cal/mol K): 28.311
Atomization energy at 0 K (kcal/mol): -1907.8250253351
Atomization energy at 298.15 K (kcal/mol): -1921.5015839901
Atomization enthalpy at 298.15 K (kcal/mol): -1932.763488013
Atomization free energy at 298.15 K (kcal/mol): -1770.6609705701