Molecule SMILES: Cn1nc2c(n1)OCO2
Rotational constants A, B, C (GHz): 5.05773, 1.33034, 1.07227
Dipole moment mu (Debye): 0.817
Isotropic polarizability alpha (Bohr^3): 65.79
HOMO energy (Hartree): -0.2144
LUMO energy (Hartree): -0.0062
HOMO-LUMO gap (Hartree): 0.2082
Electronic spatial extent r2 (Bohr^2): 1058.5212
Zero-point vibrational energy (Hartree): 0.102664
Internal energy at 0 K (Hartree): -469.970633
Internal energy at 298.15 K (Hartree): -469.963303
Enthalpy at 298.15 K (Hartree): -469.962359
Free energy at 298.15 K (Hartree): -470.002942
Heat capacity at 298.15 K (cal/mol K): 26.06
Atomization energy at 0 K (kcal/mol): -1381.422785451
Atomization energy at 298.15 K (kcal/mol): -1389.265392933
Atomization enthalpy at 298.15 K (kcal/mol): -1396.969320926
Atomization free energy at 298.15 K (kcal/mol): -1284.689135556