Molecule SMILES: Cc1c(nc([nH]1)O)N
Rotational constants A, B, C (GHz): 3.57062, 1.80118, 1.20914
Dipole moment mu (Debye): 1.6956
Isotropic polarizability alpha (Bohr^3): 64.48
HOMO energy (Hartree): -0.1698
LUMO energy (Hartree): 0.0576
HOMO-LUMO gap (Hartree): 0.2275
Electronic spatial extent r2 (Bohr^2): 953.6595
Zero-point vibrational energy (Hartree): 0.119841
Internal energy at 0 K (Hartree): -396.027821
Internal energy at 298.15 K (Hartree): -396.019584
Enthalpy at 298.15 K (Hartree): -396.01864
Free energy at 298.15 K (Hartree): -396.060207
Heat capacity at 298.15 K (cal/mol K): 29.908
Atomization energy at 0 K (kcal/mol): -1457.49005394
Atomization energy at 298.15 K (kcal/mol): -1465.652063503
Atomization enthalpy at 298.15 K (kcal/mol): -1473.94961501
Atomization free energy at 298.15 K (kcal/mol): -1356.816902543