Molecule SMILES: CCn1c(cc(n1)O)O
Rotational constants A, B, C (GHz): 2.57042, 1.34549, 0.94235
Dipole moment mu (Debye): 2.029
Isotropic polarizability alpha (Bohr^3): 71.67
HOMO energy (Hartree): -0.2055
LUMO energy (Hartree): 0.0482
HOMO-LUMO gap (Hartree): 0.2537
Electronic spatial extent r2 (Bohr^2): 1230.9498
Zero-point vibrational energy (Hartree): 0.136111
Internal energy at 0 K (Hartree): -455.170388
Internal energy at 298.15 K (Hartree): -455.161414
Enthalpy at 298.15 K (Hartree): -455.160469
Free energy at 298.15 K (Hartree): -455.204649
Heat capacity at 298.15 K (cal/mol K): 32.942
Atomization energy at 0 K (kcal/mol): -1655.032397176
Atomization energy at 298.15 K (kcal/mol): -1664.509665603
Atomization enthalpy at 298.15 K (kcal/mol): -1673.991954102
Atomization free energy at 298.15 K (kcal/mol): -1539.77530911