Molecule SMILES: C1OC2=NC3C4NC13C24
Rotational constants A, B, C (GHz): 2.69747, 1.81248, 1.21124
Dipole moment mu (Debye): 5.3978
Isotropic polarizability alpha (Bohr^3): 73.17
HOMO energy (Hartree): -0.2228
LUMO energy (Hartree): -0.0654
HOMO-LUMO gap (Hartree): 0.1573
Electronic spatial extent r2 (Bohr^2): 987.6719
Zero-point vibrational energy (Hartree): 0.113527
Internal energy at 0 K (Hartree): -416.809323
Internal energy at 298.15 K (Hartree): -416.802145
Enthalpy at 298.15 K (Hartree): -416.801201
Free energy at 298.15 K (Hartree): -416.84115
Heat capacity at 298.15 K (cal/mol K): 27.727
Atomization energy at 0 K (kcal/mol): -1565.479332768
Atomization energy at 298.15 K (kcal/mol): -1574.3071293801
Atomization enthalpy at 298.15 K (kcal/mol): -1582.604053378
Atomization free energy at 298.15 K (kcal/mol): -1462.32187324