Molecule SMILES: Cc1nc(nc(=O)o1)O
Rotational constants A, B, C (GHz): 2.08998, 1.95529, 1.01655
Dipole moment mu (Debye): 3.1112
Isotropic polarizability alpha (Bohr^3): 63.31
HOMO energy (Hartree): -0.2859
LUMO energy (Hartree): -0.0659
HOMO-LUMO gap (Hartree): 0.22
Electronic spatial extent r2 (Bohr^2): 1076.1475
Zero-point vibrational energy (Hartree): 0.089426
Internal energy at 0 K (Hartree): -489.972849
Internal energy at 298.15 K (Hartree): -489.96524
Enthalpy at 298.15 K (Hartree): -489.964296
Free energy at 298.15 K (Hartree): -490.005515
Heat capacity at 298.15 K (cal/mol K): 27.329
Atomization energy at 0 K (kcal/mol): -1395.08428389
Atomization energy at 298.15 K (kcal/mol): -1401.863263617
Atomization enthalpy at 298.15 K (kcal/mol): -1408.974195605
Atomization free energy at 298.15 K (kcal/mol): -1305.312218841