Molecule SMILES: Cn1c(c(cn1)O)O
Rotational constants A, B, C (GHz): 3.53499, 2.0517, 1.31248
Dipole moment mu (Debye): 2.1221
Isotropic polarizability alpha (Bohr^3): 60.32
HOMO energy (Hartree): -0.2029
LUMO energy (Hartree): 0.0367
HOMO-LUMO gap (Hartree): 0.2396
Electronic spatial extent r2 (Bohr^2): 875.3
Zero-point vibrational energy (Hartree): 0.107121
Internal energy at 0 K (Hartree): -415.864761
Internal energy at 298.15 K (Hartree): -415.856681
Enthalpy at 298.15 K (Hartree): -415.855737
Free energy at 298.15 K (Hartree): -415.897891
Heat capacity at 298.15 K (cal/mol K): 28.273
Atomization energy at 0 K (kcal/mol): -1367.439374895
Atomization energy at 298.15 K (kcal/mol): -1374.811350627
Atomization enthalpy at 298.15 K (kcal/mol): -1382.515906129
Atomization free energy at 298.15 K (kcal/mol): -1273.970654327