Molecule SMILES: Cc1c(oc(c1N)O)C
Rotational constants A, B, C (GHz): 2.22507, 1.60822, 0.94833
Dipole moment mu (Debye): 0.3918
Isotropic polarizability alpha (Bohr^3): 76.97
HOMO energy (Hartree): -0.1761
LUMO energy (Hartree): 0.039
HOMO-LUMO gap (Hartree): 0.2151
Electronic spatial extent r2 (Bohr^2): 1225.9129
Zero-point vibrational energy (Hartree): 0.145899
Internal energy at 0 K (Hartree): -439.11921
Internal energy at 298.15 K (Hartree): -439.109212
Enthalpy at 298.15 K (Hartree): -439.108268
Free energy at 298.15 K (Hartree): -439.153765
Heat capacity at 298.15 K (cal/mol K): 35.835
Atomization energy at 0 K (kcal/mol): -1771.5219129181
Atomization energy at 298.15 K (kcal/mol): -1781.2457923821
Atomization enthalpy at 298.15 K (kcal/mol): -1791.3217043951
Atomization free energy at 298.15 K (kcal/mol): -1650.0719385311