Molecule SMILES: Cn1nc(c(n1)O)CO
Rotational constants A, B, C (GHz): 2.6738, 1.28303, 0.92689
Dipole moment mu (Debye): 2.7932
Isotropic polarizability alpha (Bohr^3): 69.32
HOMO energy (Hartree): -0.23
LUMO energy (Hartree): -0.0042
HOMO-LUMO gap (Hartree): 0.2258
Electronic spatial extent r2 (Bohr^2): 1240.7037
Zero-point vibrational energy (Hartree): 0.124645
Internal energy at 0 K (Hartree): -471.20338
Internal energy at 298.15 K (Hartree): -471.194314
Enthalpy at 298.15 K (Hartree): -471.193369
Free energy at 298.15 K (Hartree): -471.23853
Heat capacity at 298.15 K (cal/mol K): 31.534
Atomization energy at 0 K (kcal/mol): -1527.13100276
Atomization energy at 298.15 K (kcal/mol): -1535.661360106
Atomization enthalpy at 298.15 K (kcal/mol): -1544.5506526
Atomization free energy at 298.15 K (kcal/mol): -1418.809144162