Molecule SMILES: CCOc1ncncn1
Rotational constants A, B, C (GHz): 5.39874, 0.98562, 0.84222
Dipole moment mu (Debye): 2.0349
Isotropic polarizability alpha (Bohr^3): 73.42
HOMO energy (Hartree): -0.2685
LUMO energy (Hartree): -0.0459
HOMO-LUMO gap (Hartree): 0.2226
Electronic spatial extent r2 (Bohr^2): 1336.9489
Zero-point vibrational energy (Hartree): 0.126344
Internal energy at 0 K (Hartree): -434.127733
Internal energy at 298.15 K (Hartree): -434.119852
Enthalpy at 298.15 K (Hartree): -434.118908
Free energy at 298.15 K (Hartree): -434.160909
Heat capacity at 298.15 K (cal/mol K): 28.121
Atomization energy at 0 K (kcal/mol): -1616.3376822
Atomization energy at 298.15 K (kcal/mol): -1625.61226522
Atomization enthalpy at 298.15 K (kcal/mol): -1634.502185223
Atomization free energy at 298.15 K (kcal/mol): -1507.033144508