Molecule SMILES: Cc1c[nH]c(c1O)OC
Rotational constants A, B, C (GHz): 3.02732, 1.25631, 0.94604
Dipole moment mu (Debye): 2.635
Isotropic polarizability alpha (Bohr^3): 76.34
HOMO energy (Hartree): -0.1794
LUMO energy (Hartree): 0.0524
HOMO-LUMO gap (Hartree): 0.2318
Electronic spatial extent r2 (Bohr^2): 1257.9294
Zero-point vibrational energy (Hartree): 0.146109
Internal energy at 0 K (Hartree): -439.103817
Internal energy at 298.15 K (Hartree): -439.093912
Enthalpy at 298.15 K (Hartree): -439.092968
Free energy at 298.15 K (Hartree): -439.138862
Heat capacity at 298.15 K (cal/mol K): 35.193
Atomization energy at 0 K (kcal/mol): -1761.8626668811
Atomization energy at 298.15 K (kcal/mol): -1771.644904682
Atomization enthalpy at 298.15 K (kcal/mol): -1781.720816695
Atomization free energy at 298.15 K (kcal/mol): -1640.7201719041