Molecule SMILES: Cc1nc(nc(=O)o1)N
Rotational constants A, B, C (GHz): 2.06781, 1.96086, 1.01276
Dipole moment mu (Debye): 5.4167
Isotropic polarizability alpha (Bohr^3): 68.17
HOMO energy (Hartree): -0.262
LUMO energy (Hartree): -0.0469
HOMO-LUMO gap (Hartree): 0.2152
Electronic spatial extent r2 (Bohr^2): 1097.6891
Zero-point vibrational energy (Hartree): 0.101227
Internal energy at 0 K (Hartree): -470.099691
Internal energy at 298.15 K (Hartree): -470.091491
Enthalpy at 298.15 K (Hartree): -470.090547
Free energy at 298.15 K (Hartree): -470.132722
Heat capacity at 298.15 K (cal/mol K): 29.562
Atomization energy at 0 K (kcal/mol): -1462.407841973
Atomization energy at 298.15 K (kcal/mol): -1469.704516625
Atomization enthalpy at 298.15 K (kcal/mol): -1477.408444618
Atomization free energy at 298.15 K (kcal/mol): -1366.127253576