Molecule SMILES: Cn1c2c(cn1)OCO2
Rotational constants A, B, C (GHz): 3.36397, 1.64664, 1.12545
Dipole moment mu (Debye): 2.376
Isotropic polarizability alpha (Bohr^3): 67.93
HOMO energy (Hartree): -0.1938
LUMO energy (Hartree): 0.0277
HOMO-LUMO gap (Hartree): 0.2215
Electronic spatial extent r2 (Bohr^2): 1019.9008
Zero-point vibrational energy (Hartree): 0.114434
Internal energy at 0 K (Hartree): -453.920636
Internal energy at 298.15 K (Hartree): -453.913044
Enthalpy at 298.15 K (Hartree): -453.912099
Free energy at 298.15 K (Hartree): -453.953527
Heat capacity at 298.15 K (cal/mol K): 27.133
Atomization energy at 0 K (kcal/mol): -1498.653389322
Atomization energy at 298.15 K (kcal/mol): -1507.220769699
Atomization enthalpy at 298.15 K (kcal/mol): -1515.517066188
Atomization free energy at 298.15 K (kcal/mol): -1395.907575698