Molecule SMILES: c1nc2n(n1)CCO2
Rotational constants A, B, C (GHz): 5.02972, 2.27456, 1.60177
Dipole moment mu (Debye): 4.1923
Isotropic polarizability alpha (Bohr^3): 58.01
HOMO energy (Hartree): -0.2369
LUMO energy (Hartree): 0.0197
HOMO-LUMO gap (Hartree): 0.2566
Electronic spatial extent r2 (Bohr^2): 737.3829
Zero-point vibrational energy (Hartree): 0.099903
Internal energy at 0 K (Hartree): -394.795657
Internal energy at 298.15 K (Hartree): -394.789885
Enthalpy at 298.15 K (Hartree): -394.788941
Free energy at 298.15 K (Hartree): -394.825906
Heat capacity at 298.15 K (cal/mol K): 20.969
Atomization energy at 0 K (kcal/mol): -1312.147674378
Atomization energy at 298.15 K (kcal/mol): -1320.079388138
Atomization enthalpy at 298.15 K (kcal/mol): -1327.190947635
Atomization free energy at 298.15 K (kcal/mol): -1223.50449802