Molecule SMILES: Cn1c2c(nn1)OCO2
Rotational constants A, B, C (GHz): 3.44557, 1.65711, 1.13808
Dipole moment mu (Debye): 4.7145
Isotropic polarizability alpha (Bohr^3): 64.38
HOMO energy (Hartree): -0.2075
LUMO energy (Hartree): 0.0006
HOMO-LUMO gap (Hartree): 0.2082
Electronic spatial extent r2 (Bohr^2): 997.5714
Zero-point vibrational energy (Hartree): 0.10219
Internal energy at 0 K (Hartree): -469.954356
Internal energy at 298.15 K (Hartree): -469.946968
Enthalpy at 298.15 K (Hartree): -469.946023
Free energy at 298.15 K (Hartree): -469.986655
Heat capacity at 298.15 K (cal/mol K): 26.332
Atomization energy at 0 K (kcal/mol): -1371.208821458
Atomization energy at 298.15 K (kcal/mol): -1379.015033418
Atomization enthalpy at 298.15 K (kcal/mol): -1386.718333902
Atomization free energy at 298.15 K (kcal/mol): -1274.468896473