Molecule SMILES: Cn1cc(c(c1)O)CO
Rotational constants A, B, C (GHz): 2.27021, 1.3444, 0.85389
Dipole moment mu (Debye): 1.5995
Isotropic polarizability alpha (Bohr^3): 76.75
HOMO energy (Hartree): -0.1844
LUMO energy (Hartree): 0.0524
HOMO-LUMO gap (Hartree): 0.2368
Electronic spatial extent r2 (Bohr^2): 1326.3656
Zero-point vibrational energy (Hartree): 0.146609
Internal energy at 0 K (Hartree): -439.102768
Internal energy at 298.15 K (Hartree): -439.092902
Enthalpy at 298.15 K (Hartree): -439.091958
Free energy at 298.15 K (Hartree): -439.138662
Heat capacity at 298.15 K (cal/mol K): 34.777
Atomization energy at 0 K (kcal/mol): -1761.2044099401
Atomization energy at 298.15 K (kcal/mol): -1771.011120592
Atomization enthalpy at 298.15 K (kcal/mol): -1781.087032605
Atomization free energy at 298.15 K (kcal/mol): -1640.594670104