Molecule SMILES: c1nc(nc(n1)O)N
Rotational constants A, B, C (GHz): 4.21691, 2.03393, 1.37212
Dipole moment mu (Debye): 1.3867
Isotropic polarizability alpha (Bohr^3): 58.64
HOMO energy (Hartree): -0.2528
LUMO energy (Hartree): -0.0229
HOMO-LUMO gap (Hartree): 0.2299
Electronic spatial extent r2 (Bohr^2): 813.0326
Zero-point vibrational energy (Hartree): 0.087171
Internal energy at 0 K (Hartree): -410.926454
Internal energy at 298.15 K (Hartree): -410.919802
Enthalpy at 298.15 K (Hartree): -410.918858
Free energy at 298.15 K (Hartree): -410.957679
Heat capacity at 298.15 K (cal/mol K): 24.015
Atomization energy at 0 K (kcal/mol): -1245.619797707
Atomization energy at 298.15 K (kcal/mol): -1252.110123294
Atomization enthalpy at 298.15 K (kcal/mol): -1258.628686786
Atomization free energy at 298.15 K (kcal/mol): -1163.9664441