Molecule SMILES: Cc1c(c(n[nH]1)N)O
Rotational constants A, B, C (GHz): 3.43172, 1.98599, 1.27404
Dipole moment mu (Debye): 0.6835
Isotropic polarizability alpha (Bohr^3): 64.51
HOMO energy (Hartree): -0.1976
LUMO energy (Hartree): 0.033
HOMO-LUMO gap (Hartree): 0.2306
Electronic spatial extent r2 (Bohr^2): 916.8939
Zero-point vibrational energy (Hartree): 0.119703
Internal energy at 0 K (Hartree): -395.999516
Internal energy at 298.15 K (Hartree): -395.991126
Enthalpy at 298.15 K (Hartree): -395.990182
Free energy at 298.15 K (Hartree): -396.032314
Heat capacity at 298.15 K (cal/mol K): 29.896
Atomization energy at 0 K (kcal/mol): -1439.7284116951
Atomization energy at 298.15 K (kcal/mol): -1447.794412381
Atomization enthalpy at 298.15 K (kcal/mol): -1456.091963888
Atomization free energy at 298.15 K (kcal/mol): -1339.313794006