Molecule SMILES: C1NC2=NC3C4OC13C24
Rotational constants A, B, C (GHz): 3.06327, 1.73053, 1.17226
Dipole moment mu (Debye): 2.0978
Isotropic polarizability alpha (Bohr^3): 72.07
HOMO energy (Hartree): -0.2097
LUMO energy (Hartree): -0.0375
HOMO-LUMO gap (Hartree): 0.1722
Electronic spatial extent r2 (Bohr^2): 986.7712
Zero-point vibrational energy (Hartree): 0.114817
Internal energy at 0 K (Hartree): -416.834534
Internal energy at 298.15 K (Hartree): -416.8277
Enthalpy at 298.15 K (Hartree): -416.826756
Free energy at 298.15 K (Hartree): -416.865867
Heat capacity at 298.15 K (cal/mol K): 26.711
Atomization energy at 0 K (kcal/mol): -1581.299462167
Atomization energy at 298.15 K (kcal/mol): -1590.343121875
Atomization enthalpy at 298.15 K (kcal/mol): -1598.640045873
Atomization free energy at 298.15 K (kcal/mol): -1477.832013193