Molecule SMILES: Cc1c(c(n[nH]1)C)O
Rotational constants A, B, C (GHz): 3.40027, 1.94744, 1.25769
Dipole moment mu (Debye): 0.9481
Isotropic polarizability alpha (Bohr^3): 68.24
HOMO energy (Hartree): -0.2006
LUMO energy (Hartree): 0.0309
HOMO-LUMO gap (Hartree): 0.2315
Electronic spatial extent r2 (Bohr^2): 950.327
Zero-point vibrational energy (Hartree): 0.129999
Internal energy at 0 K (Hartree): -379.951397
Internal energy at 298.15 K (Hartree): -379.942568
Enthalpy at 298.15 K (Hartree): -379.941624
Free energy at 298.15 K (Hartree): -379.985197
Heat capacity at 298.15 K (cal/mol K): 30.585
Atomization energy at 0 K (kcal/mol): -1558.137477468
Atomization energy at 298.15 K (kcal/mol): -1566.817181956
Atomization enthalpy at 298.15 K (kcal/mol): -1575.707729468
Atomization free energy at 298.15 K (kcal/mol): -1451.9742498301