Molecule SMILES: C1COc2n1nnc2N
Rotational constants A, B, C (GHz): 3.35557, 1.62201, 1.11483
Dipole moment mu (Debye): 4.4574
Isotropic polarizability alpha (Bohr^3): 68.29
HOMO energy (Hartree): -0.1981
LUMO energy (Hartree): 0.0096
HOMO-LUMO gap (Hartree): 0.2077
Electronic spatial extent r2 (Bohr^2): 1026.7494
Zero-point vibrational energy (Hartree): 0.115854
Internal energy at 0 K (Hartree): -450.103946
Internal energy at 298.15 K (Hartree): -450.096609
Enthalpy at 298.15 K (Hartree): -450.095665
Free energy at 298.15 K (Hartree): -450.135926
Heat capacity at 298.15 K (cal/mol K): 27.131
Atomization energy at 0 K (kcal/mol): -1452.8069542731
Atomization energy at 298.15 K (kcal/mol): -1461.533721936
Atomization enthalpy at 298.15 K (kcal/mol): -1469.830645934
Atomization free energy at 298.15 K (kcal/mol): -1349.129289784