Molecule SMILES: Cc1c(nc(cn1)O)C
Rotational constants A, B, C (GHz): 3.02652, 1.41228, 0.97452
Dipole moment mu (Debye): 1.8597
Isotropic polarizability alpha (Bohr^3): 79.99
HOMO energy (Hartree): -0.2304
LUMO energy (Hartree): -0.0359
HOMO-LUMO gap (Hartree): 0.1945
Electronic spatial extent r2 (Bohr^2): 1183.6056
Zero-point vibrational energy (Hartree): 0.136212
Internal energy at 0 K (Hartree): -418.084122
Internal energy at 298.15 K (Hartree): -418.075709
Enthalpy at 298.15 K (Hartree): -418.074765
Free energy at 298.15 K (Hartree): -418.117064
Heat capacity at 298.15 K (cal/mol K): 31.5
Atomization energy at 0 K (kcal/mol): -1737.575558545
Atomization energy at 298.15 K (kcal/mol): -1747.4054870301
Atomization enthalpy at 298.15 K (kcal/mol): -1756.888403038
Atomization free energy at 298.15 K (kcal/mol): -1621.7468097801