Molecule SMILES: c1cc(oc1)CO
Rotational constants A, B, C (GHz): 7.33028, 1.94003, 1.57714
Dipole moment mu (Debye): 1.3285
Isotropic polarizability alpha (Bohr^3): 55.81
HOMO energy (Hartree): -0.22
LUMO energy (Hartree): 0.014
HOMO-LUMO gap (Hartree): 0.234
Electronic spatial extent r2 (Bohr^2): 740.7571
Zero-point vibrational energy (Hartree): 0.102792
Internal energy at 0 K (Hartree): -344.473681
Internal energy at 298.15 K (Hartree): -344.467394
Enthalpy at 298.15 K (Hartree): -344.46645
Free energy at 298.15 K (Hartree): -344.504224
Heat capacity at 298.15 K (cal/mol K): 22.717
Atomization energy at 0 K (kcal/mol): -1323.432168725
Atomization energy at 298.15 K (kcal/mol): -1331.041342859
Atomization enthalpy at 298.15 K (kcal/mol): -1338.153529865
Atomization free energy at 298.15 K (kcal/mol): -1238.0834146171