Molecule SMILES: CC12C3N1C1C3(O)C21O
Rotational constants A, B, C (GHz): 2.70281, 1.72212, 1.36261
Dipole moment mu (Debye): 1.9327
Isotropic polarizability alpha (Bohr^3): 68.14
HOMO energy (Hartree): -0.2029
LUMO energy (Hartree): 0.0508
HOMO-LUMO gap (Hartree): 0.2537
Electronic spatial extent r2 (Bohr^2): 972.938
Zero-point vibrational energy (Hartree): 0.121753
Internal energy at 0 K (Hartree): -437.751315
Internal energy at 298.15 K (Hartree): -437.743167
Enthalpy at 298.15 K (Hartree): -437.742223
Free energy at 298.15 K (Hartree): -437.783478
Heat capacity at 298.15 K (cal/mol K): 31.474
Atomization energy at 0 K (kcal/mol): -1541.007109277
Atomization energy at 298.15 K (kcal/mol): -1550.1147749031
Atomization enthalpy at 298.15 K (kcal/mol): -1559.004694906
Atomization free energy at 298.15 K (kcal/mol): -1431.427095134