Molecule SMILES: c1c2c(ncn1)CCO2
Rotational constants A, B, C (GHz): 3.83001, 1.61437, 1.15301
Dipole moment mu (Debye): 3.063
Isotropic polarizability alpha (Bohr^3): 73.54
HOMO energy (Hartree): -0.2354
LUMO energy (Hartree): -0.0381
HOMO-LUMO gap (Hartree): 0.1974
Electronic spatial extent r2 (Bohr^2): 994.4139
Zero-point vibrational energy (Hartree): 0.116622
Internal energy at 0 K (Hartree): -416.867871
Internal energy at 298.15 K (Hartree): -416.861353
Enthalpy at 298.15 K (Hartree): -416.860409
Free energy at 298.15 K (Hartree): -416.899376
Heat capacity at 298.15 K (cal/mol K): 24.8
Atomization energy at 0 K (kcal/mol): -1602.2187297
Atomization energy at 298.15 K (kcal/mol): -1611.460682252
Atomization enthalpy at 298.15 K (kcal/mol): -1619.75760625
Atomization free energy at 298.15 K (kcal/mol): -1498.859212274