Molecule SMILES: C1C2NC3C2OC=NC13
Rotational constants A, B, C (GHz): 3.24899, 1.9563, 1.67777
Dipole moment mu (Debye): 2.1871
Isotropic polarizability alpha (Bohr^3): 70.17
HOMO energy (Hartree): -0.2417
LUMO energy (Hartree): 0.0165
HOMO-LUMO gap (Hartree): 0.2582
Electronic spatial extent r2 (Bohr^2): 841.9674
Zero-point vibrational energy (Hartree): 0.141474
Internal energy at 0 K (Hartree): -417.989835
Internal energy at 298.15 K (Hartree): -417.984008
Enthalpy at 298.15 K (Hartree): -417.983064
Free energy at 298.15 K (Hartree): -418.019746
Heat capacity at 298.15 K (cal/mol K): 24.933
Atomization energy at 0 K (kcal/mol): -1678.4096174621
Atomization energy at 298.15 K (kcal/mol): -1689.8622842211
Atomization enthalpy at 298.15 K (kcal/mol): -1699.345200229
Atomization free energy at 298.15 K (kcal/mol): -1560.678888918