Molecule SMILES: OC12C3OC3C1NC2=N
Rotational constants A, B, C (GHz): 2.58107, 1.84213, 1.54169
Dipole moment mu (Debye): 2.6077
Isotropic polarizability alpha (Bohr^3): 65.81
HOMO energy (Hartree): -0.2423
LUMO energy (Hartree): 0.0128
HOMO-LUMO gap (Hartree): 0.2551
Electronic spatial extent r2 (Bohr^2): 897.5393
Zero-point vibrational energy (Hartree): 0.111991
Internal energy at 0 K (Hartree): -453.8699
Internal energy at 298.15 K (Hartree): -453.862322
Enthalpy at 298.15 K (Hartree): -453.861377
Free energy at 298.15 K (Hartree): -453.901826
Heat capacity at 298.15 K (cal/mol K): 29.149
Atomization energy at 0 K (kcal/mol): -1466.816092698
Atomization energy at 298.15 K (kcal/mol): -1475.392258201
Atomization enthalpy at 298.15 K (kcal/mol): -1483.68855469
Atomization free energy at 298.15 K (kcal/mol): -1363.4647328891