Molecule SMILES: Cn1cc2c(n1)OCO2
Rotational constants A, B, C (GHz): 5.00967, 1.28527, 1.04068
Dipole moment mu (Debye): 2.0909
Isotropic polarizability alpha (Bohr^3): 69.37
HOMO energy (Hartree): -0.1991
LUMO energy (Hartree): 0.0198
HOMO-LUMO gap (Hartree): 0.2188
Electronic spatial extent r2 (Bohr^2): 1098.2011
Zero-point vibrational energy (Hartree): 0.114476
Internal energy at 0 K (Hartree): -453.929656
Internal energy at 298.15 K (Hartree): -453.922213
Enthalpy at 298.15 K (Hartree): -453.921269
Free energy at 298.15 K (Hartree): -453.961876
Heat capacity at 298.15 K (cal/mol K): 27.104
Atomization energy at 0 K (kcal/mol): -1504.3135205021
Atomization energy at 298.15 K (kcal/mol): -1512.97439972
Atomization enthalpy at 298.15 K (kcal/mol): -1521.271323718
Atomization free energy at 298.15 K (kcal/mol): -1401.146648339