Molecule SMILES: C1C2OC3CNC3=NC12
Rotational constants A, B, C (GHz): 3.6552, 1.61507, 1.26021
Dipole moment mu (Debye): 1.4142
Isotropic polarizability alpha (Bohr^3): 73.8
HOMO energy (Hartree): -0.2178
LUMO energy (Hartree): 0.0204
HOMO-LUMO gap (Hartree): 0.2382
Electronic spatial extent r2 (Bohr^2): 984.236
Zero-point vibrational energy (Hartree): 0.138824
Internal energy at 0 K (Hartree): -417.967696
Internal energy at 298.15 K (Hartree): -417.960958
Enthalpy at 298.15 K (Hartree): -417.960014
Free energy at 298.15 K (Hartree): -417.998614
Heat capacity at 298.15 K (cal/mol K): 27.481
Atomization energy at 0 K (kcal/mol): -1664.517195711
Atomization energy at 298.15 K (kcal/mol): -1675.398201771
Atomization enthalpy at 298.15 K (kcal/mol): -1684.881117779
Atomization free energy at 298.15 K (kcal/mol): -1547.4183687301