Molecule SMILES: CN1C2C=CC3(CO3)C12
Rotational constants A, B, C (GHz): 2.84392, 1.63463, 1.39878
Dipole moment mu (Debye): 1.9201
Isotropic polarizability alpha (Bohr^3): 77.57
HOMO energy (Hartree): -0.229
LUMO energy (Hartree): -0.0119
HOMO-LUMO gap (Hartree): 0.2171
Electronic spatial extent r2 (Bohr^2): 991.4195
Zero-point vibrational energy (Hartree): 0.147762
Internal energy at 0 K (Hartree): -401.895965
Internal energy at 298.15 K (Hartree): -401.888284
Enthalpy at 298.15 K (Hartree): -401.88734
Free energy at 298.15 K (Hartree): -401.927881
Heat capacity at 298.15 K (cal/mol K): 30.225
Atomization energy at 0 K (kcal/mol): -1768.109518976
Atomization energy at 298.15 K (kcal/mol): -1779.2879643021
Atomization enthalpy at 298.15 K (kcal/mol): -1789.363876315
Atomization free energy at 298.15 K (kcal/mol): -1645.2595720101