Molecule SMILES: Cc1c(nc([nH]1)CO)N
Rotational constants A, B, C (GHz): 3.20939, 1.11786, 0.84369
Dipole moment mu (Debye): 2.3836
Isotropic polarizability alpha (Bohr^3): 77.49
HOMO energy (Hartree): -0.1745
LUMO energy (Hartree): 0.0376
HOMO-LUMO gap (Hartree): 0.2121
Electronic spatial extent r2 (Bohr^2): 1349.9858
Zero-point vibrational energy (Hartree): 0.148087
Internal energy at 0 K (Hartree): -435.306124
Internal energy at 298.15 K (Hartree): -435.296371
Enthalpy at 298.15 K (Hartree): -435.295426
Free energy at 298.15 K (Hartree): -435.341048
Heat capacity at 298.15 K (cal/mol K): 34.67
Atomization energy at 0 K (kcal/mol): -1727.937020305
Atomization energy at 298.15 K (kcal/mol): -1737.8140119651
Atomization enthalpy at 298.15 K (kcal/mol): -1747.889296469
Atomization free energy at 298.15 K (kcal/mol): -1606.358406573