Molecule SMILES: CN1C2C3(CO3)CC12C
Rotational constants A, B, C (GHz): 2.75336, 1.45969, 1.16206
Dipole moment mu (Debye): 1.8579
Isotropic polarizability alpha (Bohr^3): 80.3
HOMO energy (Hartree): -0.2314
LUMO energy (Hartree): 0.0846
HOMO-LUMO gap (Hartree): 0.316
Electronic spatial extent r2 (Bohr^2): 1136.3351
Zero-point vibrational energy (Hartree): 0.169278
Internal energy at 0 K (Hartree): -403.082314
Internal energy at 298.15 K (Hartree): -403.073535
Enthalpy at 298.15 K (Hartree): -403.072591
Free energy at 298.15 K (Hartree): -403.115256
Heat capacity at 298.15 K (cal/mol K): 33.898
Atomization energy at 0 K (kcal/mol): -1884.702573703
Atomization energy at 298.15 K (kcal/mol): -1896.969119635
Atomization enthalpy at 298.15 K (kcal/mol): -1908.231023658
Atomization free energy at 298.15 K (kcal/mol): -1749.125489199