Molecule SMILES: C1C2NC3COC3=NC12
Rotational constants A, B, C (GHz): 3.66256, 1.58137, 1.23481
Dipole moment mu (Debye): 4.0686
Isotropic polarizability alpha (Bohr^3): 73
HOMO energy (Hartree): -0.2287
LUMO energy (Hartree): 0.0203
HOMO-LUMO gap (Hartree): 0.249
Electronic spatial extent r2 (Bohr^2): 995.4974
Zero-point vibrational energy (Hartree): 0.139175
Internal energy at 0 K (Hartree): -417.967079
Internal energy at 298.15 K (Hartree): -417.960355
Enthalpy at 298.15 K (Hartree): -417.95941
Free energy at 298.15 K (Hartree): -417.998046
Heat capacity at 298.15 K (cal/mol K): 27.352
Atomization energy at 0 K (kcal/mol): -1664.1300226581
Atomization energy at 298.15 K (kcal/mol): -1675.019813844
Atomization enthalpy at 298.15 K (kcal/mol): -1684.502102343
Atomization free energy at 298.15 K (kcal/mol): -1547.061943618