Molecule SMILES: Cc1nc(cn1C=O)O
Rotational constants A, B, C (GHz): 2.61041, 1.40512, 0.91868
Dipole moment mu (Debye): 2.9476
Isotropic polarizability alpha (Bohr^3): 72.02
HOMO energy (Hartree): -0.2165
LUMO energy (Hartree): -0.0472
HOMO-LUMO gap (Hartree): 0.1693
Electronic spatial extent r2 (Bohr^2): 1190.7353
Zero-point vibrational energy (Hartree): 0.11281
Internal energy at 0 K (Hartree): -454.010993
Internal energy at 298.15 K (Hartree): -454.002804
Enthalpy at 298.15 K (Hartree): -454.001859
Free energy at 298.15 K (Hartree): -454.043799
Heat capacity at 298.15 K (cal/mol K): 30.019
Atomization energy at 0 K (kcal/mol): -1555.353220035
Atomization energy at 298.15 K (kcal/mol): -1563.545977539
Atomization enthalpy at 298.15 K (kcal/mol): -1571.8422740281
Atomization free energy at 298.15 K (kcal/mol): -1452.554068146