Molecule SMILES: Cn1nc(c(n1)O)C=O
Rotational constants A, B, C (GHz): 2.5202, 1.43858, 0.92115
Dipole moment mu (Debye): 4.8153
Isotropic polarizability alpha (Bohr^3): 69.43
HOMO energy (Hartree): -0.2495
LUMO energy (Hartree): -0.0541
HOMO-LUMO gap (Hartree): 0.1954
Electronic spatial extent r2 (Bohr^2): 1185.1297
Zero-point vibrational energy (Hartree): 0.101107
Internal energy at 0 K (Hartree): -470.018801
Internal energy at 298.15 K (Hartree): -470.010555
Enthalpy at 298.15 K (Hartree): -470.009611
Free energy at 298.15 K (Hartree): -470.052298
Heat capacity at 298.15 K (cal/mol K): 28.763
Atomization energy at 0 K (kcal/mol): -1411.648638963
Atomization energy at 298.15 K (kcal/mol): -1418.916448201
Atomization enthalpy at 298.15 K (kcal/mol): -1426.620376194
Atomization free energy at 298.15 K (kcal/mol): -1315.66046976