Molecule SMILES: Cc1c(nc([nH]1)N)O
Rotational constants A, B, C (GHz): 3.59225, 1.79731, 1.20987
Dipole moment mu (Debye): 2.9387
Isotropic polarizability alpha (Bohr^3): 65.35
HOMO energy (Hartree): -0.1709
LUMO energy (Hartree): 0.0497
HOMO-LUMO gap (Hartree): 0.2206
Electronic spatial extent r2 (Bohr^2): 956.3077
Zero-point vibrational energy (Hartree): 0.119864
Internal energy at 0 K (Hartree): -396.027919
Internal energy at 298.15 K (Hartree): -396.019748
Enthalpy at 298.15 K (Hartree): -396.018804
Free energy at 298.15 K (Hartree): -396.060008
Heat capacity at 298.15 K (cal/mol K): 29.967
Atomization energy at 0 K (kcal/mol): -1457.551549822
Atomization energy at 298.15 K (kcal/mol): -1465.754974979
Atomization enthalpy at 298.15 K (kcal/mol): -1474.052526486
Atomization free energy at 298.15 K (kcal/mol): -1356.692028252