Molecule SMILES: CCOc1ncnnn1
Rotational constants A, B, C (GHz): 5.39637, 0.99465, 0.84876
Dipole moment mu (Debye): 2.8936
Isotropic polarizability alpha (Bohr^3): 70.6
HOMO energy (Hartree): -0.2519
LUMO energy (Hartree): -0.0862
HOMO-LUMO gap (Hartree): 0.1657
Electronic spatial extent r2 (Bohr^2): 1312.5299
Zero-point vibrational energy (Hartree): 0.112718
Internal energy at 0 K (Hartree): -450.110337
Internal energy at 298.15 K (Hartree): -450.102398
Enthalpy at 298.15 K (Hartree): -450.101453
Free energy at 298.15 K (Hartree): -450.143633
Heat capacity at 298.15 K (cal/mol K): 27.971
Atomization energy at 0 K (kcal/mol): -1456.8173642921
Atomization energy at 298.15 K (kcal/mol): -1465.166371537
Atomization enthalpy at 298.15 K (kcal/mol): -1473.462668026
Atomization free energy at 298.15 K (kcal/mol): -1353.9655016471