Molecule SMILES: Cn1nc2c(n1)ocn2
Rotational constants A, B, C (GHz): 5.51075, 1.38193, 1.11285
Dipole moment mu (Debye): 1.3815
Isotropic polarizability alpha (Bohr^3): 67
HOMO energy (Hartree): -0.2523
LUMO energy (Hartree): -0.0409
HOMO-LUMO gap (Hartree): 0.2115
Electronic spatial extent r2 (Bohr^2): 1006.546
Zero-point vibrational energy (Hartree): 0.092366
Internal energy at 0 K (Hartree): -448.920127
Internal energy at 298.15 K (Hartree): -448.913497
Enthalpy at 298.15 K (Hartree): -448.912553
Free energy at 298.15 K (Hartree): -448.951769
Heat capacity at 298.15 K (cal/mol K): 24.079
Atomization energy at 0 K (kcal/mol): -1337.801497316
Atomization energy at 298.15 K (kcal/mol): -1345.194808354
Atomization enthalpy at 298.15 K (kcal/mol): -1352.305740342
Atomization free energy at 298.15 K (kcal/mol): -1247.282696557