Molecule SMILES: c1nc(nc(n1)O)CN
Rotational constants A, B, C (GHz): 3.01973, 1.35051, 0.94301
Dipole moment mu (Debye): 1.925
Isotropic polarizability alpha (Bohr^3): 68.5
HOMO energy (Hartree): -0.2448
LUMO energy (Hartree): -0.0457
HOMO-LUMO gap (Hartree): 0.1991
Electronic spatial extent r2 (Bohr^2): 1174.1336
Zero-point vibrational energy (Hartree): 0.11559
Internal energy at 0 K (Hartree): -450.188477
Internal energy at 298.15 K (Hartree): -450.180608
Enthalpy at 298.15 K (Hartree): -450.179664
Free energy at 298.15 K (Hartree): -450.22197
Heat capacity at 298.15 K (cal/mol K): 28.378
Atomization energy at 0 K (kcal/mol): -1505.850917552
Atomization energy at 298.15 K (kcal/mol): -1514.243850427
Atomization enthalpy at 298.15 K (kcal/mol): -1522.540774425
Atomization free energy at 298.15 K (kcal/mol): -1403.12267418